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 204.2
[M+Na]+ 506.07494 211.3
[M-H]- 482.07844 211.5
[M+NH4]+ 501.11954 212.6
[M+K]+ 522.04888 201.1
[M+H-H2O]+ 466.08298 196.6
[M+HCOO]- 528.08392 214.1
[M+CH3COO]- 542.09957 211.3
[M+Na-2H]- 504.06039 211.6
[M]+ 483.08517 205.9
[M]- 483.08627 205.9
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.