CID 69226

5-formylsalicylic acid

Structural Information

Molecular Formula
C8H6O4
SMILES
C1=CC(=C(C=C1C=O)C(=O)O)O
InChI
InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
InChIKey
UTCFOFWMEPQCSR-UHFFFAOYSA-N
Compound name
5-formyl-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

1288
Patents

166.02661 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03389 129.1
[M+Na]+ 189.01583 138.1
[M-H]- 165.01933 130.9
[M+NH4]+ 184.06043 148.5
[M+K]+ 204.98977 136.1
[M+H-H2O]+ 149.02387 124.2
[M+HCOO]- 211.02481 151.3
[M+CH3COO]- 225.04046 172.7
[M+Na-2H]- 187.00128 134.4
[M]+ 166.02606 129.5
[M]- 166.02716 129.5
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