CID 83385471

1055971-66-8

Structural Information

Molecular Formula
C8H6FNO3
SMILES
C1=C(C=C(C=C1C(=O)O)F)C(=O)N
InChI
InChI=1S/C8H6FNO3/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H2,10,11)(H,12,13)
InChIKey
FHMYTLGYVIKGSU-UHFFFAOYSA-N
Compound name
3-carbamoyl-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.03317 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.04045 133.5
[M+Na]+ 206.02239 141.9
[M-H]- 182.02589 134.8
[M+NH4]+ 201.06699 152.2
[M+K]+ 221.99633 139.9
[M+H-H2O]+ 166.03043 127.2
[M+HCOO]- 228.03137 155.3
[M+CH3COO]- 242.04702 181.2
[M+Na-2H]- 204.00784 136.5
[M]+ 183.03262 130.7
[M]- 183.03372 130.7
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

No patent data available for this compound.