CID 74433

1735-91-7

Structural Information

Molecular Formula
C9H6F3NO4
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)
InChIKey
DUDZAZPWJFTDPV-UHFFFAOYSA-N
Compound name
2-[2-nitro-4-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

249.02489 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.03217 143.7
[M+Na]+ 272.01411 151.9
[M-H]- 248.01761 142.7
[M+NH4]+ 267.05871 159.5
[M+K]+ 287.98805 145.4
[M+H-H2O]+ 232.02215 140.6
[M+HCOO]- 294.02309 162.9
[M+CH3COO]- 308.03874 183.8
[M+Na-2H]- 269.99956 149.5
[M]+ 249.02434 138.8
[M]- 249.02544 138.8
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.