CID 12088

4-formylbenzoic acid

Structural Information

Molecular Formula
C8H6O3
SMILES
C1=CC(=CC=C1C=O)C(=O)O
InChI
InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChIKey
GOUHYARYYWKXHS-UHFFFAOYSA-N
Compound name
4-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

57
References

14976
Patents

150.0317 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03898 126.1
[M+Na]+ 173.02092 134.7
[M-H]- 149.02442 129.0
[M+NH4]+ 168.06552 146.7
[M+K]+ 188.99486 133.1
[M+H-H2O]+ 133.02896 121.1
[M+HCOO]- 195.02990 149.7
[M+CH3COO]- 209.04555 171.9
[M+Na-2H]- 171.00637 132.6
[M]+ 150.03115 126.5
[M]- 150.03225 126.5
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