CID 45157038

5-fluoro-2-formylbenzoic acid

Structural Information

Molecular Formula
C8H5FO3
SMILES
C1=CC(=C(C=C1F)C(=O)O)C=O
InChI
InChI=1S/C8H5FO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4H,(H,11,12)
InChIKey
ZRTCSMCEKXQYMJ-UHFFFAOYSA-N
Compound name
5-fluoro-2-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

168.02228 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.029556 128.0
[M+Na]+ 191.011498 137.5
[M-H]- 167.015004 129.8
[M+NH4]+ 186.056103 148.0
[M+K]+ 206.985438 135.4
[M+H-H2O]+ 151.019540 122.1
[M+HCOO]- 213.020481 150.4
[M+CH3COO]- 227.036131 175.8
[M+Na-2H]- 188.996946 133.2
[M]+ 168.02173142 127.6
[M]- 168.02282858 127.6
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