PubChemLite - N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (C21H17F6N5OS2)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CSN=N3

InChI

InChI=1S/C21H17F6N5OS2/c1-2-16(11-7-12(20(22,23)24)9-13(8-11)21(25,26)27)30-19(34)29-15-5-3-14(4-6-15)28-18(33)17-10-35-32-31-17/h3-10,16H,2H2,1H3,(H,28,33)(H2,29,30,34)

InChIKey

PIBISHIYCBWNHA-UHFFFAOYSA-N

Compound name

N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	534.08518	209.8
[M+Na]+	556.06712	215.5
[M-H]-	532.07062	208.7
[M+NH4]+	551.11172	214.1
[M+K]+	572.04106	206.8
[M+H-H2O]+	516.07516	196.1
[M+HCOO]-	578.07610	212.4
[M+CH3COO]-	592.09175	245.5
[M+Na-2H]-	554.05257	208.0
[M]+	533.07735	204.0
[M]-	533.07845	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.08518

209.8

[M+Na]+

556.06712

215.5

[M-H]-

532.07062

208.7

[M+NH4]+

551.11172

214.1

[M+K]+

572.04106

206.8

[M+H-H2O]+

516.07516

196.1

[M+HCOO]-

578.07610

212.4

[M+CH3COO]-

592.09175

245.5

[M+Na-2H]-

554.05257

208.0

[M]+

533.07735

204.0

[M]-

533.07845

204.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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