CID 70403143

Methyl 4-chloro-3-methyl-5-nitrobenzoate

Structural Information

Molecular Formula

C₉H₈ClNO₄

SMILES

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

InChI

InChI=1S/C9H8ClNO4/c1-5-3-6(9(12)15-2)4-7(8(5)10)11(13)14/h3-4H,1-2H3

InChIKey

SOZUENKOINTEGW-UHFFFAOYSA-N

Compound name

methyl 4-chloro-3-methyl-5-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 229.01419 Da
Monoisotopic Mass: 2.6
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]+	230.02147	142.8
[M+Na]+	252.00341	157.1
[M+NH4]+	247.04801	150.6
[M+K]+	267.97735	154.0
[M-H]-	228.00691	145.4
[M+Na-2H]-	249.98886	148.5
[M]+	229.01364	145.7
[M]-	229.01474	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe