CID 3005191

Nsc681621

Structural Information

Molecular Formula
C16H19N5O2S2
SMILES
CCCCNC(=S)NC1=NC(=CS1)C(=O)NNC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H19N5O2S2/c1-2-3-9-17-15(24)19-16-18-12(10-25-16)14(23)21-20-13(22)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,20,22)(H,21,23)(H2,17,18,19,24)
InChIKey
QPPVOPRCFMANPP-UHFFFAOYSA-N
Compound name
1-[4-(benzamidocarbamoyl)-1,3-thiazol-2-yl]-3-butylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.09802 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10530 184.7
[M+Na]+ 400.08724 188.1
[M-H]- 376.09074 189.1
[M+NH4]+ 395.13184 196.2
[M+K]+ 416.06118 182.1
[M+H-H2O]+ 360.09528 175.8
[M+HCOO]- 422.09622 198.7
[M+CH3COO]- 436.11187 220.7
[M+Na-2H]- 398.07269 184.8
[M]+ 377.09747 184.9
[M]- 377.09857 184.9
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.