CID 62867840

2-(carbamoylamino)-4,5-difluorobenzoic acid

Structural Information

Molecular Formula
C8H6F2N2O3
SMILES
C1=C(C(=CC(=C1F)F)NC(=O)N)C(=O)O
InChI
InChI=1S/C8H6F2N2O3/c9-4-1-3(7(13)14)6(2-5(4)10)12-8(11)15/h1-2H,(H,13,14)(H3,11,12,15)
InChIKey
HMTJGFAOAICJMM-UHFFFAOYSA-N
Compound name
2-(carbamoylamino)-4,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

216.03465 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04193 140.2
[M+Na]+ 239.02387 148.7
[M-H]- 215.02737 140.3
[M+NH4]+ 234.06847 157.4
[M+K]+ 254.99781 146.3
[M+H-H2O]+ 199.03191 132.6
[M+HCOO]- 261.03285 161.9
[M+CH3COO]- 275.04850 189.9
[M+Na-2H]- 237.00932 142.1
[M]+ 216.03410 135.7
[M]- 216.03520 135.7
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