CID 12077

3-formylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

5
References

3466
Patents

150.0317 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.038976 126.1
[M+Na]+ 173.020918 134.7
[M-H]- 149.024424 129.0
[M+NH4]+ 168.065523 146.7
[M+K]+ 188.994858 133.1
[M+H-H2O]+ 133.028960 121.1
[M+HCOO]- 195.029901 149.7
[M+CH3COO]- 209.045551 171.9
[M+Na-2H]- 171.006366 132.6
[M]+ 150.03115142 126.5
[M]- 150.03224858 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