CID 3088019

Benzenesulfonic acid, 4-((((2-methylphenyl)amino)thioxomethyl)amino)-, 2-(2-benzothiazolyl)hydrazide

Structural Information

Molecular Formula
C21H19N5O2S3
SMILES
CC1=CC=CC=C1NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NNC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C21H19N5O2S3/c1-14-6-2-3-7-17(14)23-20(29)22-15-10-12-16(13-11-15)31(27,28)26-25-21-24-18-8-4-5-9-19(18)30-21/h2-13,26H,1H3,(H,24,25)(H2,22,23,29)
InChIKey
ALUYXZZOSKDWKO-UHFFFAOYSA-N
Compound name
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0701 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.07738 200.7
[M+Na]+ 492.05932 208.3
[M-H]- 468.06282 208.3
[M+NH4]+ 487.10392 209.7
[M+K]+ 508.03326 198.3
[M+H-H2O]+ 452.06736 193.3
[M+HCOO]- 514.06830 210.9
[M+CH3COO]- 528.08395 208.2
[M+Na-2H]- 490.04477 208.4
[M]+ 469.06955 202.1
[M]- 469.07065 202.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.