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 151.1
[M+Na]+ 279.99832 158.1
[M-H]- 256.00182 154.6
[M+NH4]+ 275.04292 167.6
[M+K]+ 295.97226 151.8
[M+H-H2O]+ 240.00636 150.5
[M+HCOO]- 302.00730 171.0
[M+CH3COO]- 316.02295 185.5
[M+Na-2H]- 277.98377 156.2
[M]+ 257.00855 154.2
[M]- 257.00965 154.2
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.