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]+ 192.06552 140.2
[M+Na]+ 214.04746 150.4
[M-H]- 190.05096 142.7
[M+NH4]+ 209.09206 157.4
[M+K]+ 230.02140 148.0
[M+H-H2O]+ 174.05550 128.2
[M+HCOO]- 236.05644 159.3
[M+CH3COO]- 250.07209 193.5
[M+Na-2H]- 212.03291 144.4
[M]+ 191.05769 137.0
[M]- 191.05879 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.