CID 10442220

Methyl 4-amino-3-cyanobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

176.05858 Da
Monoisotopic Mass

1.4
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

literature stripe

Patent stripe

patents stripe