CID 3005192

Nsc681622

Structural Information

Molecular Formula
C17H21N5O3S3
SMILES
C1CCC(CC1)NC(=S)NC2=NC(=CS2)C(=O)NNS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H21N5O3S3/c23-15(21-22-28(24,25)13-9-5-2-6-10-13)14-11-27-17(19-14)20-16(26)18-12-7-3-1-4-8-12/h2,5-6,9-12,22H,1,3-4,7-8H2,(H,21,23)(H2,18,19,20,26)
InChIKey
MBUZPQGGSYLBAA-UHFFFAOYSA-N
Compound name
1-[4-(benzenesulfonamidocarbamoyl)-1,3-thiazol-2-yl]-3-cyclohexylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.08066 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.08794 193.5
[M+Na]+ 462.06988 195.4
[M-H]- 438.07338 198.3
[M+NH4]+ 457.11448 201.5
[M+K]+ 478.04382 187.5
[M+H-H2O]+ 422.07792 185.6
[M+HCOO]- 484.07886 198.9
[M+CH3COO]- 498.09451 227.4
[M+Na-2H]- 460.05533 196.8
[M]+ 439.08011 188.4
[M]- 439.08121 188.4
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.