PubChemLite - 618880-32-3 (C20H15F6N5OS)

Structural Information

Molecular Formula

SMILES

C=CCN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CC=N3

InChI

InChI=1S/C20H15F6N5OS/c1-2-7-31-17(15-5-3-4-6-27-15)29-30-18(31)33-11-16(32)28-14-9-12(19(21,22)23)8-13(10-14)20(24,25)26/h2-6,8-10H,1,7,11H2,(H,28,32)

InChIKey

ADEXFWITICHLPN-UHFFFAOYSA-N

Compound name

N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

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]+	488.09743	208.0
[M+Na]+	510.07937	217.6
[M-H]-	486.08287	205.9
[M+NH4]+	505.12397	212.2
[M+K]+	526.05331	208.3
[M+H-H2O]+	470.08741	192.9
[M+HCOO]-	532.08835	213.4
[M+CH3COO]-	546.10400	235.3
[M+Na-2H]-	508.06482	205.6
[M]+	487.08960	204.3
[M]-	487.09070	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.09743

208.0

[M+Na]+

510.07937

217.6

[M-H]-

486.08287

205.9

[M+NH4]+

505.12397

212.2

[M+K]+

526.05331

208.3

[M+H-H2O]+

470.08741

192.9

[M+HCOO]-

532.08835

213.4

[M+CH3COO]-

546.10400

235.3

[M+Na-2H]-

508.06482

205.6

[M]+

487.08960

204.3

[M]-

487.09070

204.3

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

618880-32-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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