CID 737184

2-(4-methyl-1,3-thiazol-2-yl)acetonitrile

Structural Information

Molecular Formula
C6H6N2S
SMILES
CC1=CSC(=N1)CC#N
InChI
InChI=1S/C6H6N2S/c1-5-4-9-6(8-5)2-3-7/h4H,2H2,1H3
InChIKey
XSRRCOBFMZWKJR-UHFFFAOYSA-N
Compound name
2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

138.02516 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.03244 128.2
[M+Na]+ 161.01438 140.3
[M-H]- 137.01788 131.5
[M+NH4]+ 156.05898 149.2
[M+K]+ 176.98832 138.2
[M+H-H2O]+ 121.02242 116.0
[M+HCOO]- 183.02336 144.6
[M+CH3COO]- 197.03901 184.6
[M+Na-2H]- 158.99983 131.3
[M]+ 138.02461 125.8
[M]- 138.02571 125.8
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