CID 95498226

Methyl 2-amino-5-cyanonicotinate

Structural Information

Molecular Formula
C8H7N3O2
SMILES
COC(=O)C1=C(N=CC(=C1)C#N)N
InChI
InChI=1S/C8H7N3O2/c1-13-8(12)6-2-5(3-9)4-11-7(6)10/h2,4H,1H3,(H2,10,11)
InChIKey
YXRKEGJJWJLXNA-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-cyanopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

177.05383 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.061106 136.9
[M+Na]+ 200.043048 147.1
[M-H]- 176.046554 138.7
[M+NH4]+ 195.087653 153.3
[M+K]+ 216.016988 145.4
[M+H-H2O]+ 160.051090 123.6
[M+HCOO]- 222.052031 156.7
[M+CH3COO]- 236.067681 194.3
[M+Na-2H]- 198.028496 141.6
[M]+ 177.05328142 132.0
[M]- 177.05437858 132.0
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

patents stripe