CID 2737272

74246-64-3

Structural Information

Molecular Formula
C5H4N2OS
SMILES
C1C(=O)N=C(S1)CC#N
InChI
InChI=1S/C5H4N2OS/c6-2-1-5-7-4(8)3-9-5/h1,3H2
InChIKey
LXFWWRBPFWGVJT-UHFFFAOYSA-N
Compound name
2-(4-oxo-1,3-thiazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

140.00444 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.011716 128.0
[M+Na]+ 162.993658 139.6
[M-H]- 138.997164 131.1
[M+NH4]+ 158.038263 148.7
[M+K]+ 178.967598 137.8
[M+H-H2O]+ 123.001700 115.8
[M+HCOO]- 185.002641 143.7
[M+CH3COO]- 199.018291 183.1
[M+Na-2H]- 160.979106 130.7
[M]+ 140.00389142 124.6
[M]- 140.00498858 124.6
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