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

6
Patents

177.05383 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 136.9
[M+Na]+ 200.04305 147.1
[M-H]- 176.04655 138.7
[M+NH4]+ 195.08765 153.3
[M+K]+ 216.01699 145.4
[M+H-H2O]+ 160.05109 123.6
[M+HCOO]- 222.05203 156.7
[M+CH3COO]- 236.06768 194.3
[M+Na-2H]- 198.02850 141.6
[M]+ 177.05328 132.0
[M]- 177.05438 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