CID 104147

52301-88-9

Structural Information

Molecular Formula

C₇H₆ClNO₃

SMILES

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

InChI

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

InChIKey

XHIXVZHYFBOAJT-UHFFFAOYSA-N

Compound name

(2-chloro-4-nitrophenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 187.00362 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]+	188.01090	133.5
[M+Na]+	209.99284	142.4
[M-H]-	185.99634	136.2
[M+NH4]+	205.03744	152.9
[M+K]+	225.96678	135.2
[M+H-H2O]+	170.00088	134.1
[M+HCOO]-	232.00182	154.1
[M+CH3COO]-	246.01747	171.9
[M+Na-2H]-	207.97829	141.1
[M]+	187.00307	134.0
[M]-	187.00417	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe