CID 10012695

3-chloro-2-nitrobenzyl alcohol

Structural Information

Molecular Formula

C₇H₆ClNO₃

SMILES

C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])CO

InChI

InChI=1S/C7H6ClNO3/c8-6-3-1-2-5(4-10)7(6)9(11)12/h1-3,10H,4H2

InChIKey

ZSMDJSXEFYWXPD-UHFFFAOYSA-N

Compound name

(3-chloro-2-nitrophenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 187.00362 Da
Monoisotopic Mass: 1.5
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]+	188.010896	133.5
[M+Na]+	209.992838	142.4
[M-H]-	185.996344	136.2
[M+NH4]+	205.037443	152.9
[M+K]+	225.966778	135.2
[M+H-H2O]+	170.000880	134.1
[M+HCOO]-	232.001821	154.1
[M+CH3COO]-	246.017471	171.9
[M+Na-2H]-	207.978286	141.1
[M]+	187.00307142	134.0
[M]-	187.00416858	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe