PubChemLite - Schembl7481420 (C21H22FN5O3S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1NC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)F)CC4=CC=CC=C4

InChI

InChI=1S/C21H22FN5O3S2/c22-32(29,30)18-8-6-16(7-9-18)19(28)24-21-26-25-20(31-21)23-17-10-12-27(13-11-17)14-15-4-2-1-3-5-15/h1-9,17H,10-14H2,(H,23,25)(H,24,26,28)

InChIKey

KGQIJUPANUJVRL-UHFFFAOYSA-N

Compound name

4-[[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride

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]+	476.12208	204.2
[M+Na]+	498.10402	209.4
[M-H]-	474.10752	210.7
[M+NH4]+	493.14862	209.2
[M+K]+	514.07796	201.7
[M+H-H2O]+	458.11206	193.8
[M+HCOO]-	520.11300	211.4
[M+CH3COO]-	534.12865	210.3
[M+Na-2H]-	496.08947	204.6
[M]+	475.11425	202.0
[M]-	475.11535	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.12208

204.2

[M+Na]+

498.10402

209.4

[M-H]-

474.10752

210.7

[M+NH4]+

493.14862

209.2

[M+K]+

514.07796

201.7

[M+H-H2O]+

458.11206

193.8

[M+HCOO]-

520.11300

211.4

[M+CH3COO]-

534.12865

210.3

[M+Na-2H]-

496.08947

204.6

[M]+

475.11425

202.0

[M]-

475.11535

202.0

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

Schembl7481420

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe