CID 45791776

2-(1-benzyl-1h-imidazol-2-yl)ethanethioamide

Structural Information

Molecular Formula
C12H13N3S
SMILES
C1=CC=C(C=C1)CN2C=CN=C2CC(=S)N
InChI
InChI=1S/C12H13N3S/c13-11(16)8-12-14-6-7-15(12)9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,13,16)
InChIKey
ODXASKUUWFZWQI-UHFFFAOYSA-N
Compound name
2-(1-benzylimidazol-2-yl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.08302 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09030 150.9
[M+Na]+ 254.07224 159.2
[M-H]- 230.07574 155.0
[M+NH4]+ 249.11684 168.1
[M+K]+ 270.04618 154.3
[M+H-H2O]+ 214.08028 143.0
[M+HCOO]- 276.08122 168.8
[M+CH3COO]- 290.09687 162.9
[M+Na-2H]- 252.05769 151.9
[M]+ 231.08247 150.9
[M]- 231.08357 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.