CID 45790938

133605-27-3

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])CO
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)6-2-1-5(4-13)7(3-6)12(14)15/h1-3,13H,4H2
InChIKey
FQPWWEYTNHARPU-UHFFFAOYSA-N
Compound name
[2-nitro-4-(trifluoromethyl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

221.02998 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.037256 137.8
[M+Na]+ 244.019198 146.5
[M-H]- 220.022704 136.9
[M+NH4]+ 239.063803 155.0
[M+K]+ 259.993138 139.9
[M+H-H2O]+ 204.027240 134.9
[M+HCOO]- 266.028181 158.0
[M+CH3COO]- 280.043831 179.0
[M+Na-2H]- 242.004646 145.1
[M]+ 221.02943142 132.5
[M]- 221.03052858 132.5
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