CID 57426183

Methyl 4-cyano-2-methoxybenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

191.05824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 138.8
[M+Na]+ 214.047458 149.5
[M-H]- 190.050964 142.6
[M+NH4]+ 209.092063 156.7
[M+K]+ 230.021398 147.8
[M+H-H2O]+ 174.055500 126.6
[M+HCOO]- 236.056441 159.3
[M+CH3COO]- 250.072091 195.3
[M+Na-2H]- 212.032906 143.6
[M]+ 191.05769142 137.2
[M]- 191.05878858 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