CID 12928017

3-cyano-5-hydroxy-4-methoxybenzoic acid

Structural Information

Molecular Formula
C9H7NO4
SMILES
COC1=C(C=C(C=C1O)C(=O)O)C#N
InChI
InChI=1S/C9H7NO4/c1-14-8-6(4-10)2-5(9(12)13)3-7(8)11/h2-3,11H,1H3,(H,12,13)
InChIKey
OAVDWAYIRGAPCO-UHFFFAOYSA-N
Compound name
3-cyano-5-hydroxy-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

193.0375 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.044776 139.2
[M+Na]+ 216.026718 150.1
[M-H]- 192.030224 141.0
[M+NH4]+ 211.071323 155.9
[M+K]+ 232.000658 147.9
[M+H-H2O]+ 176.034760 127.8
[M+HCOO]- 238.035701 157.5
[M+CH3COO]- 252.051351 191.7
[M+Na-2H]- 214.012166 142.8
[M]+ 193.03695142 135.7
[M]- 193.03804858 135.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe