CID 16641129

Methyl 4-cyano-3-hydroxybenzoate

Structural Information

Molecular Formula
C9H7NO3
SMILES
COC(=O)C1=CC(=C(C=C1)C#N)O
InChI
InChI=1S/C9H7NO3/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4,11H,1H3
InChIKey
VDEARWYDVSYTNZ-UHFFFAOYSA-N
Compound name
methyl 4-cyano-3-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

177.04259 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 136.5
[M+Na]+ 200.03181 147.2
[M-H]- 176.03531 139.2
[M+NH4]+ 195.07641 154.3
[M+K]+ 216.00575 145.0
[M+H-H2O]+ 160.03985 124.8
[M+HCOO]- 222.04079 156.0
[M+CH3COO]- 236.05644 190.2
[M+Na-2H]- 198.01726 141.2
[M]+ 177.04204 132.9
[M]- 177.04314 132.9
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