CID 3088022

Benzenesulfonic acid, 3-methyl-4-(((phenylamino)thioxomethyl)amino)-, 2-(2-benzothiazolyl)hydrazide

Structural Information

Molecular Formula
C21H19N5O2S3
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)NNC2=NC3=CC=CC=C3S2)NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C21H19N5O2S3/c1-14-13-16(11-12-17(14)23-20(29)22-15-7-3-2-4-8-15)31(27,28)26-25-21-24-18-9-5-6-10-19(18)30-21/h2-13,26H,1H3,(H,24,25)(H2,22,23,29)
InChIKey
ZQIIRPUTMZGVOV-UHFFFAOYSA-N
Compound name
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]-2-methylphenyl]-3-phenylthiourea
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 195.3
[M+Na]+ 492.05932 205.4
[M+NH4]+ 487.10392 202.1
[M+K]+ 508.03326 195.6
[M-H]- 468.06282 202.0
[M+Na-2H]- 490.04477 204.8
[M]+ 469.06955 199.8
[M]- 469.07065 199.8
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.