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]+ 211.03812 142.6
[M+Na]+ 233.02006 152.2
[M-H]- 209.02356 142.7
[M+NH4]+ 228.06466 157.1
[M+K]+ 248.99400 149.0
[M+H-H2O]+ 193.02810 128.8
[M+HCOO]- 255.02904 156.4
[M+CH3COO]- 269.04469 198.5
[M+Na-2H]- 231.00551 147.5
[M]+ 210.03029 138.4
[M]- 210.03139 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.