CID 727036

2-chloro-5-nitrobenzyl 2-phenylacetate

Structural Information

Molecular Formula
C15H12ClNO4
SMILES
C1=CC=C(C=C1)CC(=O)OCC2=C(C=CC(=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C15H12ClNO4/c16-14-7-6-13(17(19)20)9-12(14)10-21-15(18)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2
InChIKey
RTEURPYXGYUFOP-UHFFFAOYSA-N
Compound name
(2-chloro-5-nitrophenyl)methyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.04547 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.052746 167.6
[M+Na]+ 328.034688 174.3
[M-H]- 304.038194 174.0
[M+NH4]+ 323.079293 182.1
[M+K]+ 344.008628 166.0
[M+H-H2O]+ 288.042730 165.1
[M+HCOO]- 350.043671 187.6
[M+CH3COO]- 364.059321 195.8
[M+Na-2H]- 326.020136 172.7
[M]+ 305.04492142 170.3
[M]- 305.04601858 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.