CID 23532

7147-89-9

Structural Information

Molecular Formula

C₇H₆ClNO₃

SMILES

CC1=CC(=C(C=C1Cl)[N+](=O)[O-])O

InChI

InChI=1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3

InChIKey

JBMGJOKJUYGIJH-UHFFFAOYSA-N

Compound name

4-chloro-5-methyl-2-nitrophenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 321
Patents: 187.00362 Da
Monoisotopic Mass: 2.9
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	132.8
[M+Na]+	209.992838	142.7
[M-H]-	185.996344	135.9
[M+NH4]+	205.037443	152.5
[M+K]+	225.966778	135.5
[M+H-H2O]+	170.000880	133.8
[M+HCOO]-	232.001821	153.4
[M+CH3COO]-	246.017471	173.1
[M+Na-2H]-	207.978286	139.8
[M]+	187.00307142	133.7
[M]-	187.00416858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe