CID 122163441

2-(3-cyano-2-methoxyphenyl)acetic acid

Structural Information

Molecular Formula
C10H9NO3
SMILES
COC1=C(C=CC=C1C#N)CC(=O)O
InChI
InChI=1S/C10H9NO3/c1-14-10-7(5-9(12)13)3-2-4-8(10)6-11/h2-4H,5H2,1H3,(H,12,13)
InChIKey
UWPHAWWIJIUYMM-UHFFFAOYSA-N
Compound name
2-(3-cyano-2-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.05824 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 140.2
[M+Na]+ 214.047458 150.4
[M-H]- 190.050964 142.7
[M+NH4]+ 209.092063 157.4
[M+K]+ 230.021398 148.0
[M+H-H2O]+ 174.055500 128.2
[M+HCOO]- 236.056441 159.3
[M+CH3COO]- 250.072091 193.5
[M+Na-2H]- 212.032906 144.4
[M]+ 191.05769142 137.0
[M]- 191.05878858 137.0
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

No patent data available for this compound.