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

43
Patents

176.05858 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 138.4
[M+Na]+ 199.04780 149.5
[M+NH4]+ 194.09240 142.5
[M+K]+ 215.02174 141.3
[M-H]- 175.05130 132.9
[M+Na-2H]- 197.03325 141.6
[M]+ 176.05803 137.4
[M]- 176.05913 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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