CID 21855725

30235-13-3

Structural Information

Molecular Formula
C7H5N3O2
SMILES
CC1=C(C=CN=C1C#N)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O2/c1-5-6(4-8)9-3-2-7(5)10(11)12/h2-3H,1H3
InChIKey
DKPVRRHCWVGYDO-UHFFFAOYSA-N
Compound name
3-methyl-4-nitropyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

163.03818 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.045456 134.1
[M+Na]+ 186.027398 144.3
[M-H]- 162.030904 136.3
[M+NH4]+ 181.072003 150.8
[M+K]+ 202.001338 138.9
[M+H-H2O]+ 146.035440 125.3
[M+HCOO]- 208.036381 155.1
[M+CH3COO]- 222.052031 185.9
[M+Na-2H]- 184.012846 141.8
[M]+ 163.03763142 128.1
[M]- 163.03872858 128.1
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