CID 12684324

4-methylpyrimidine-2-carbonitrile

Structural Information

Molecular Formula
C6H5N3
SMILES
CC1=NC(=NC=C1)C#N
InChI
InChI=1S/C6H5N3/c1-5-2-3-8-6(4-7)9-5/h2-3H,1H3
InChIKey
XXQWGLMZNGIYQY-UHFFFAOYSA-N
Compound name
4-methylpyrimidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

119.04835 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.05563 119.3
[M+Na]+ 142.03757 130.2
[M-H]- 118.04107 119.9
[M+NH4]+ 137.08217 137.0
[M+K]+ 158.01151 128.3
[M+H-H2O]+ 102.04561 105.8
[M+HCOO]- 164.04655 138.4
[M+CH3COO]- 178.06220 183.4
[M+Na-2H]- 140.02302 128.0
[M]+ 119.04780 114.2
[M]- 119.04890 114.2
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