CID 21254664

4-formyl-2-methoxybenzoic acid

Structural Information

Molecular Formula
C9H8O4
SMILES
COC1=C(C=CC(=C1)C=O)C(=O)O
InChI
InChI=1S/C9H8O4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
QAYQOARPTBPKMR-UHFFFAOYSA-N
Compound name
4-formyl-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

180.04225 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 132.9
[M+Na]+ 203.03147 141.9
[M-H]- 179.03497 135.9
[M+NH4]+ 198.07607 152.5
[M+K]+ 219.00541 140.6
[M+H-H2O]+ 163.03951 127.6
[M+HCOO]- 225.04045 156.3
[M+CH3COO]- 239.05610 178.3
[M+Na-2H]- 201.01692 138.2
[M]+ 180.04170 135.5
[M]- 180.04280 135.5
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