CID 2801011

Methyl 3-cyano-4-methoxybenzoate

Structural Information

Molecular Formula
C10H9NO3
SMILES
COC1=C(C=C(C=C1)C(=O)OC)C#N
InChI
InChI=1S/C10H9NO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11/h3-5H,1-2H3
InChIKey
RYJSFYBJYKFNCF-UHFFFAOYSA-N
Compound name
methyl 3-cyano-4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

207
Patents

191.05824 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 138.8
[M+Na]+ 214.04746 149.5
[M-H]- 190.05096 142.6
[M+NH4]+ 209.09206 156.7
[M+K]+ 230.02140 147.8
[M+H-H2O]+ 174.05550 126.6
[M+HCOO]- 236.05644 159.3
[M+CH3COO]- 250.07209 195.3
[M+Na-2H]- 212.03291 143.6
[M]+ 191.05769 137.2
[M]- 191.05879 137.2
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