CID 18621888

180146-66-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

221.02998 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03726 137.8
[M+Na]+ 244.01920 146.5
[M-H]- 220.02270 136.9
[M+NH4]+ 239.06380 155.0
[M+K]+ 259.99314 139.9
[M+H-H2O]+ 204.02724 134.9
[M+HCOO]- 266.02818 158.0
[M+CH3COO]- 280.04383 179.0
[M+Na-2H]- 242.00465 145.1
[M]+ 221.02943 132.5
[M]- 221.03053 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