CID 54595825

5-(2,2-dimethylpropanamido)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C12H14FNO3
SMILES
CC(C)(C)C(=O)NC1=CC(=C(C=C1)F)C(=O)O
InChI
InChI=1S/C12H14FNO3/c1-12(2,3)11(17)14-7-4-5-9(13)8(6-7)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
QMWGYGNMRYJPEV-UHFFFAOYSA-N
Compound name
5-(2,2-dimethylpropanoylamino)-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.09576 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10304 151.1
[M+Na]+ 262.08498 158.3
[M-H]- 238.08848 152.6
[M+NH4]+ 257.12958 168.1
[M+K]+ 278.05892 156.3
[M+H-H2O]+ 222.09302 144.8
[M+HCOO]- 284.09396 170.7
[M+CH3COO]- 298.10961 192.9
[M+Na-2H]- 260.07043 154.0
[M]+ 239.09521 150.1
[M]- 239.09631 150.1
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.