CID 94917

4-nitrophenyl chloroacetate

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CCl
InChI
InChI=1S/C8H6ClNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
InChIKey
DYFFUJNIXCDLOR-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

74
Patents

214.99854 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.005816 140.5
[M+Na]+ 237.987758 148.5
[M-H]- 213.991264 144.3
[M+NH4]+ 233.032363 159.0
[M+K]+ 253.961698 142.3
[M+H-H2O]+ 197.995800 140.4
[M+HCOO]- 259.996741 161.7
[M+CH3COO]- 274.012391 177.7
[M+Na-2H]- 235.973206 147.6
[M]+ 214.99799142 142.8
[M]- 214.99908858 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe