CID 17750335

Methyl 3-amino-5-cyanobenzoate

Structural Information

Molecular Formula
C9H8N2O2
SMILES
COC(=O)C1=CC(=CC(=C1)C#N)N
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)7-2-6(5-10)3-8(11)4-7/h2-4H,11H2,1H3
InChIKey
PEYGSXLYSVLVEL-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-cyanobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

176.05858 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 138.9
[M+Na]+ 199.04780 149.1
[M-H]- 175.05130 142.2
[M+NH4]+ 194.09240 156.7
[M+K]+ 215.02174 146.9
[M+H-H2O]+ 159.05584 126.6
[M+HCOO]- 221.05678 159.7
[M+CH3COO]- 235.07243 194.6
[M+Na-2H]- 197.03325 143.0
[M]+ 176.05803 134.0
[M]- 176.05913 134.0
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