CID 137949089

2138217-50-0

Structural Information

Molecular Formula
C12H13F2NO4
SMILES
CC(C)(C)OC(=O)NC1=C(C=CC(=C1F)C(=O)O)F
InChI
InChI=1S/C12H13F2NO4/c1-12(2,3)19-11(18)15-9-7(13)5-4-6(8(9)14)10(16)17/h4-5H,1-3H3,(H,15,18)(H,16,17)
InChIKey
WVNSSQBXPOQLQR-UHFFFAOYSA-N
Compound name
2,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

273.08127 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08855 156.4
[M+Na]+ 296.07049 164.5
[M-H]- 272.07399 156.8
[M+NH4]+ 291.11509 172.1
[M+K]+ 312.04443 162.7
[M+H-H2O]+ 256.07853 149.1
[M+HCOO]- 318.07947 175.0
[M+CH3COO]- 332.09512 198.5
[M+Na-2H]- 294.05594 158.1
[M]+ 273.08072 155.9
[M]- 273.08182 155.9
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