CID 12099948

62492-45-9

Structural Information

Molecular Formula

C₈H₈ClNO₃

SMILES

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

InChI

InChI=1S/C8H8ClNO3/c1-5-3-8(13-2)6(9)4-7(5)10(11)12/h3-4H,1-2H3

InChIKey

ACCXFQTUPLPTRW-UHFFFAOYSA-N

Compound name

1-chloro-2-methoxy-4-methyl-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 201.01927 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]+	202.02655	136.2
[M+Na]+	224.00849	151.4
[M+NH4]+	219.05309	145.1
[M+K]+	239.98243	147.3
[M-H]-	200.01199	139.8
[M+Na-2H]-	221.99394	143.1
[M]+	201.01872	139.6
[M]-	201.01982	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe