CID 700723

1-benzyl-3-thiazol-2-yl-thiourea

Structural Information

Molecular Formula
C11H11N3S2
SMILES
C1=CC=C(C=C1)CNC(=S)NC2=NC=CS2
InChI
InChI=1S/C11H11N3S2/c15-10(14-11-12-6-7-16-11)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14,15)
InChIKey
PDHMEDMWKUZUAB-UHFFFAOYSA-N
Compound name
1-benzyl-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

14
Patents

249.03944 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.04672 151.0
[M+Na]+ 272.02866 158.6
[M-H]- 248.03216 156.3
[M+NH4]+ 267.07326 168.8
[M+K]+ 288.00260 152.8
[M+H-H2O]+ 232.03670 143.8
[M+HCOO]- 294.03764 166.4
[M+CH3COO]- 308.05329 162.7
[M+Na-2H]- 270.01411 153.2
[M]+ 249.03889 150.9
[M]- 249.03999 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe