CID 57452837

5-carbamoyl-2-fluorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

183.03317 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.040446 133.5
[M+Na]+ 206.022388 141.9
[M-H]- 182.025894 134.8
[M+NH4]+ 201.066993 152.2
[M+K]+ 221.996328 139.9
[M+H-H2O]+ 166.030430 127.2
[M+HCOO]- 228.031371 155.3
[M+CH3COO]- 242.047021 181.2
[M+Na-2H]- 204.007836 136.5
[M]+ 183.03262142 130.7
[M]- 183.03371858 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

patents stripe