CID 44082

P-nitrobenzoic acid chloroacetyl methyl ester

Structural Information

Molecular Formula
C10H8ClNO5
SMILES
C1=CC(=CC=C1C(=O)OCC(=O)CCl)[N+](=O)[O-]
InChI
InChI=1S/C10H8ClNO5/c11-5-9(13)6-17-10(14)7-1-3-8(4-2-7)12(15)16/h1-4H,5-6H2
InChIKey
VKOAHTIIUBWKOP-UHFFFAOYSA-N
Compound name
(3-chloro-2-oxopropyl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.0091 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.01638 149.2
[M+Na]+ 279.99832 161.7
[M+NH4]+ 275.04292 155.8
[M+K]+ 295.97226 159.3
[M-H]- 256.00182 150.6
[M+Na-2H]- 277.98377 154.2
[M]+ 257.00855 151.3
[M]- 257.00965 151.3
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

No patent data available for this compound.