CID 3088025

116854-93-4

Structural Information

Molecular Formula
C22H21N5O3S3
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)NNC2=NC3=CC=CC=C3S2)NC(=S)NC4=CC=CC=C4OC
InChI
InChI=1S/C22H21N5O3S3/c1-14-13-15(33(28,29)27-26-22-25-18-8-4-6-10-20(18)32-22)11-12-16(14)23-21(31)24-17-7-3-5-9-19(17)30-2/h3-13,27H,1-2H3,(H,25,26)(H2,23,24,31)
InChIKey
JXVROHOBSNCFND-UHFFFAOYSA-N
Compound name
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]-2-methylphenyl]-3-(2-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.08066 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.08794 203.9
[M+Na]+ 522.06988 213.5
[M+NH4]+ 517.11448 210.0
[M+K]+ 538.04382 204.2
[M-H]- 498.07338 210.2
[M+Na-2H]- 520.05533 212.6
[M]+ 499.08011 208.2
[M]- 499.08121 208.2
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.