CID 123478

3-chloro-4-nitrotoluene

Structural Information

Molecular Formula

C₇H₆ClNO₂

SMILES

CC1=CC(=C(C=C1)[N+](=O)[O-])Cl

InChI

InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3

InChIKey

KGSQRFPDZCBVBS-UHFFFAOYSA-N

Compound name

2-chloro-4-methyl-1-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 301
Patents: 171.00871 Da
Monoisotopic Mass: 2.7
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]+	172.015986	130.5
[M+Na]+	193.997928	140.0
[M-H]-	170.001434	134.6
[M+NH4]+	189.042533	151.3
[M+K]+	209.971868	133.2
[M+H-H2O]+	154.005970	131.1
[M+HCOO]-	216.006911	152.3
[M+CH3COO]-	230.022561	172.8
[M+Na-2H]-	191.983376	138.4
[M]+	171.00816142	131.4
[M]-	171.00925858	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe