PubChemLite - Schembl7486732 (C21H19ClN4OS)

Structural Information

Molecular Formula

SMILES

C1CC(C2=CC=CC=C2C1)NC3=NN=C(S3)NC(=O)/C=C/C4=CC=CC=C4Cl

InChI

InChI=1S/C21H19ClN4OS/c22-17-10-4-2-7-15(17)12-13-19(27)24-21-26-25-20(28-21)23-18-11-5-8-14-6-1-3-9-16(14)18/h1-4,6-7,9-10,12-13,18H,5,8,11H2,(H,23,25)(H,24,26,27)/b13-12+

InChIKey

OAXPLTHSBZJZTN-OUKQBFOZSA-N

Compound name

(E)-3-(2-chlorophenyl)-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide

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]+	411.10408	193.8
[M+Na]+	433.08602	200.5
[M-H]-	409.08952	201.2
[M+NH4]+	428.13062	205.0
[M+K]+	449.05996	192.1
[M+H-H2O]+	393.09406	184.6
[M+HCOO]-	455.09500	204.6
[M+CH3COO]-	469.11065	202.2
[M+Na-2H]-	431.07147	194.7
[M]+	410.09625	194.5
[M]-	410.09735	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.10408

193.8

[M+Na]+

433.08602

200.5

[M-H]-

409.08952

201.2

[M+NH4]+

428.13062

205.0

[M+K]+

449.05996

192.1

[M+H-H2O]+

393.09406

184.6

[M+HCOO]-

455.09500

204.6

[M+CH3COO]-

469.11065

202.2

[M+Na-2H]-

431.07147

194.7

[M]+

410.09625

194.5

[M]-

410.09735

194.5

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

Schembl7486732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe