CID 4655710

108274-38-0

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₄

SMILES

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

InChI

InChI=1S/C10H10ClNO4/c1-2-16-10(13)5-7-3-4-8(11)6-9(7)12(14)15/h3-4,6H,2,5H2,1H3

InChIKey

NFTIGSHTDJWTAT-UHFFFAOYSA-N

Compound name

ethyl 2-(4-chloro-2-nitrophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 243.02983 Da
Monoisotopic Mass: 2.5
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]+	244.03711	149.6
[M+Na]+	266.01905	157.6
[M-H]-	242.02255	153.3
[M+NH4]+	261.06365	167.3
[M+K]+	281.99299	150.9
[M+H-H2O]+	226.02709	149.3
[M+HCOO]-	288.02803	170.1
[M+CH3COO]-	302.04368	184.9
[M+Na-2H]-	264.00450	155.0
[M]+	243.02928	153.0
[M]-	243.03038	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe