CID 52987794

(3-chloro-5-nitrophenyl)methanol

Structural Information

Molecular Formula

C₇H₆ClNO₃

SMILES

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

InChI

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

InChIKey

LKBQUSJJIYIBDP-UHFFFAOYSA-N

Compound name

(3-chloro-5-nitrophenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
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]+	188.01090	132.0
[M+Na]+	209.99284	146.5
[M+NH4]+	205.03744	140.7
[M+K]+	225.96678	142.8
[M-H]-	185.99634	135.0
[M+Na-2H]-	207.97829	138.8
[M]+	187.00307	135.1
[M]-	187.00417	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe