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: 122
Patents: 221.02998 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	222.03726	138.6
[M+Na]+	244.01920	148.1
[M+NH4]+	239.06380	143.7
[M+K]+	259.99314	146.6
[M-H]-	220.02270	136.1
[M+Na-2H]-	242.00465	142.4
[M]+	221.02943	138.8
[M]-	221.03053	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe