CID 253802

5-chloro-2,4-dinitrotoluene

Structural Information

Molecular Formula

C₇H₅ClN₂O₄

SMILES

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

InChI

InChI=1S/C7H5ClN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3

InChIKey

KPDPGZNHKMJEFZ-UHFFFAOYSA-N

Compound name

1-chloro-5-methyl-2,4-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 215.99379 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]+	217.00107	142.9
[M+Na]+	238.98301	158.0
[M+NH4]+	234.02761	151.1
[M+K]+	254.95695	156.7
[M-H]-	214.98651	147.3
[M+Na-2H]-	236.96846	148.7
[M]+	215.99324	146.4
[M]-	215.99434	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe