CID 53419719

Methyl 5-amino-2-cyanobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

176.05858 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.065856 138.9
[M+Na]+ 199.047798 149.1
[M-H]- 175.051304 142.2
[M+NH4]+ 194.092403 156.7
[M+K]+ 215.021738 146.9
[M+H-H2O]+ 159.055840 126.6
[M+HCOO]- 221.056781 159.7
[M+CH3COO]- 235.072431 194.6
[M+Na-2H]- 197.033246 143.0
[M]+ 176.05803142 134.0
[M]- 176.05912858 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