CID 24973500

2-(4-methyl-1,3-thiazol-5-yl)acetonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

No literature data available for this compound.

Patent stripe

patents stripe