CID 4962145

4-chloro-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

Structural Information

Molecular Formula
C8H7ClN2OS
SMILES
CC1=CSC(=N1)C(C#N)C(=O)CCl
InChI
InChI=1S/C8H7ClN2OS/c1-5-4-13-8(11-5)6(3-10)7(12)2-9/h4,6H,2H2,1H3
InChIKey
PNGLQTHQSOANNR-UHFFFAOYSA-N
Compound name
4-chloro-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

213.99677 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.004046 148.0
[M+Na]+ 236.985988 159.4
[M-H]- 212.989494 151.0
[M+NH4]+ 232.030593 166.6
[M+K]+ 252.959928 155.7
[M+H-H2O]+ 196.994030 136.0
[M+HCOO]- 258.994971 158.0
[M+CH3COO]- 273.010621 195.7
[M+Na-2H]- 234.971436 147.5
[M]+ 213.99622142 147.2
[M]- 213.99731858 147.2
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