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

100
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

literature stripe

Patent stripe

patents stripe