CID 3088021

Benzenesulfonic acid, 4-(((cyclohexylamino)thioxomethyl)amino)-, 2-(2-benzothiazolyl)hydrazide

Structural Information

Molecular Formula
C20H23N5O2S3
SMILES
C1CCC(CC1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NNC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H23N5O2S3/c26-30(27,25-24-20-23-17-8-4-5-9-18(17)29-20)16-12-10-15(11-13-16)22-19(28)21-14-6-2-1-3-7-14/h4-5,8-14,25H,1-3,6-7H2,(H,23,24)(H2,21,22,28)
InChIKey
MXQKEBMVGUWBQC-UHFFFAOYSA-N
Compound name
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-cyclohexylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.10138 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.10866 194.3
[M+Na]+ 484.09060 198.8
[M-H]- 460.09410 200.3
[M+NH4]+ 479.13520 203.1
[M+K]+ 500.06454 189.7
[M+H-H2O]+ 444.09864 187.2
[M+HCOO]- 506.09958 201.1
[M+CH3COO]- 520.11523 200.6
[M+Na-2H]- 482.07605 201.2
[M]+ 461.10083 191.5
[M]- 461.10193 191.5
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.