CID 43280

Cb 33

Structural Information

Molecular Formula

C₉H₉ClN₂O₄

SMILES

C1=CC(=CC=C1NC(=O)OCCCl)[N+](=O)[O-]

InChI

InChI=1S/C9H9ClN2O4/c10-5-6-16-9(13)11-7-1-3-8(4-2-7)12(14)15/h1-4H,5-6H2,(H,11,13)

InChIKey

COEVUZLBFRTZAQ-UHFFFAOYSA-N

Compound name

2-chloroethyl N-(4-nitrophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 244.02509 Da
Monoisotopic Mass: 2.8
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]+	245.03237	147.4
[M+Na]+	267.01431	159.6
[M+NH4]+	262.05891	154.6
[M+K]+	282.98825	156.5
[M-H]-	243.01781	150.0
[M+Na-2H]-	264.99976	153.1
[M]+	244.02454	149.8
[M]-	244.02564	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe