CID 3016883

N-chloromethyl-4-nitrophthalimide

Structural Information

Molecular Formula

C₉H₅ClN₂O₄

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N(C2=O)CCl

InChI

InChI=1S/C9H5ClN2O4/c10-4-11-8(13)6-2-1-5(12(15)16)3-7(6)9(11)14/h1-3H,4H2

InChIKey

YXMUGXUCSVUONH-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5-nitroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 239.99379 Da
Monoisotopic Mass: 1.8
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]+	241.00107	143.9
[M+Na]+	262.98301	157.5
[M+NH4]+	258.02761	151.5
[M+K]+	278.95695	156.0
[M-H]-	238.98651	145.6
[M+Na-2H]-	260.96846	147.9
[M]+	239.99324	146.3
[M]-	239.99434	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe