CID 3088024

116854-92-3

Structural Information

Molecular Formula
C22H21N5O2S3
SMILES
CC1=CC=CC=C1NC(=S)NC2=C(C=C(C=C2)S(=O)(=O)NNC3=NC4=CC=CC=C4S3)C
InChI
InChI=1S/C22H21N5O2S3/c1-14-7-3-4-8-17(14)23-21(30)24-18-12-11-16(13-15(18)2)32(28,29)27-26-22-25-19-9-5-6-10-20(19)31-22/h3-13,27H,1-2H3,(H,25,26)(H2,23,24,30)
InChIKey
XZVDZQUGXAZAQM-UHFFFAOYSA-N
Compound name
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]-2-methylphenyl]-3-(2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.08572 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.09300 200.9
[M+Na]+ 506.07494 211.1
[M+NH4]+ 501.11954 207.6
[M+K]+ 522.04888 201.2
[M-H]- 482.07844 207.6
[M+Na-2H]- 504.06039 209.9
[M]+ 483.08517 205.5
[M]- 483.08627 205.5
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.