CID 21942421

Methyl 3-cyano-5-hydroxybenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

177.04259 Da
Monoisotopic Mass

1.5
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

No literature data available for this compound.

Patent stripe

patents stripe