CID 3088018

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

Structural Information

Molecular Formula
C21H19N5O2S3
SMILES
C1=CC=C(C=C1)CNC(=S)NC2=CC=C(C=C2)S(=O)(=O)NNC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C21H19N5O2S3/c27-31(28,26-25-21-24-18-8-4-5-9-19(18)30-21)17-12-10-16(11-13-17)23-20(29)22-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H,24,25)(H2,22,23,29)
InChIKey
SMOQPNVPPSPRDA-UHFFFAOYSA-N
Compound name
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-benzylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0701 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.07738 193.5
[M+Na]+ 492.05932 203.3
[M+NH4]+ 487.10392 200.4
[M+K]+ 508.03326 193.4
[M-H]- 468.06282 200.1
[M+Na-2H]- 490.04477 203.3
[M]+ 469.06955 197.9
[M]- 469.07065 197.9
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.