CID 15458631

3-hydroxy-5-(methoxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C9H8O5
SMILES
COC(=O)C1=CC(=CC(=C1)C(=O)O)O
InChI
InChI=1S/C9H8O5/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4,10H,1H3,(H,11,12)
InChIKey
GWUUUIMPMKEIAZ-UHFFFAOYSA-N
Compound name
3-hydroxy-5-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

196.03717 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.044446 136.7
[M+Na]+ 219.026388 144.9
[M-H]- 195.029894 138.4
[M+NH4]+ 214.070993 154.8
[M+K]+ 235.000328 143.8
[M+H-H2O]+ 179.034430 131.4
[M+HCOO]- 241.035371 157.8
[M+CH3COO]- 255.051021 178.3
[M+Na-2H]- 217.011836 140.2
[M]+ 196.03662142 138.1
[M]- 196.03771858 138.1
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