CID 3088023

116854-91-2

Structural Information

Molecular Formula
C22H21N5O2S3
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)NNC2=NC3=CC=CC=C3S2)NC(=S)NCC4=CC=CC=C4
InChI
InChI=1S/C22H21N5O2S3/c1-15-13-17(11-12-18(15)24-21(30)23-14-16-7-3-2-4-8-16)32(28,29)27-26-22-25-19-9-5-6-10-20(19)31-22/h2-13,27H,14H2,1H3,(H,25,26)(H2,23,24,30)
InChIKey
QWGQPSBQBOUMKY-UHFFFAOYSA-N
Compound name
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]-2-methylphenyl]-3-benzylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.08572 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.09300 199.0
[M+Na]+ 506.07494 208.9
[M+NH4]+ 501.11954 205.7
[M+K]+ 522.04888 198.9
[M-H]- 482.07844 205.7
[M+Na-2H]- 504.06039 208.3
[M]+ 483.08517 203.5
[M]- 483.08627 203.5
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.