CID 3005190

Nsc681620

Structural Information

Molecular Formula
C15H19N5O3S3
SMILES
CCCCNC(=S)NC1=NC(=CS1)C(=O)NNS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H19N5O3S3/c1-2-3-9-16-14(24)18-15-17-12(10-25-15)13(21)19-20-26(22,23)11-7-5-4-6-8-11/h4-8,10,20H,2-3,9H2,1H3,(H,19,21)(H2,16,17,18,24)
InChIKey
QTSZBVMCGUDLCG-UHFFFAOYSA-N
Compound name
1-[4-(benzenesulfonamidocarbamoyl)-1,3-thiazol-2-yl]-3-butylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.065 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.07228 190.9
[M+Na]+ 436.05422 194.7
[M-H]- 412.05772 193.8
[M+NH4]+ 431.09882 200.3
[M+K]+ 452.02816 186.4
[M+H-H2O]+ 396.06226 182.5
[M+HCOO]- 458.06320 198.8
[M+CH3COO]- 472.07885 224.4
[M+Na-2H]- 434.03967 193.7
[M]+ 413.06445 190.6
[M]- 413.06555 190.6
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.