CID 56965717

1389313-52-3

Structural Information

Molecular Formula
C8H3F4NO4
SMILES
C1=C(C=C(C(=C1C(=O)O)F)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H3F4NO4/c9-6-4(7(14)15)1-3(8(10,11)12)2-5(6)13(16)17/h1-2H,(H,14,15)
InChIKey
FEGCOZKWDPXHID-UHFFFAOYSA-N
Compound name
2-fluoro-3-nitro-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

252.99982 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.00710 140.5
[M+Na]+ 275.98904 150.1
[M-H]- 251.99254 138.7
[M+NH4]+ 271.03364 156.4
[M+K]+ 291.96298 143.5
[M+H-H2O]+ 235.99708 136.9
[M+HCOO]- 297.99802 159.0
[M+CH3COO]- 312.01367 184.8
[M+Na-2H]- 273.97449 145.8
[M]+ 252.99927 134.4
[M]- 253.00037 134.4
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