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 199.1
[M+Na]+ 492.05932 206.2
[M-H]- 468.06282 206.4
[M+NH4]+ 487.10392 207.9
[M+K]+ 508.03326 196.1
[M+H-H2O]+ 452.06736 191.6
[M+HCOO]- 514.06830 209.5
[M+CH3COO]- 528.08395 206.4
[M+Na-2H]- 490.04477 207.6
[M]+ 469.06955 200.2
[M]- 469.07065 200.2
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.