CID 130550806

2-chloro-n-(1-cyanoethyl)pyrimidine-5-carboxamide

Structural Information

Molecular Formula
C8H7ClN4O
SMILES
CC(C#N)NC(=O)C1=CN=C(N=C1)Cl
InChI
InChI=1S/C8H7ClN4O/c1-5(2-10)13-7(14)6-3-11-8(9)12-4-6/h3-5H,1H3,(H,13,14)
InChIKey
KRAPWAIBAAPKLQ-UHFFFAOYSA-N
Compound name
2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.03084 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.038116 142.6
[M+Na]+ 233.020058 152.2
[M-H]- 209.023564 142.7
[M+NH4]+ 228.064663 157.1
[M+K]+ 248.993998 149.0
[M+H-H2O]+ 193.028100 128.8
[M+HCOO]- 255.029041 156.4
[M+CH3COO]- 269.044691 198.5
[M+Na-2H]- 231.005506 147.5
[M]+ 210.03029142 138.4
[M]- 210.03138858 138.4
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.