CID 727036

(2-chloro-5-nitrophenyl)methyl 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]+ 306.05275 167.6
[M+Na]+ 328.03469 174.3
[M-H]- 304.03819 174.0
[M+NH4]+ 323.07929 182.1
[M+K]+ 344.00863 166.0
[M+H-H2O]+ 288.04273 165.1
[M+HCOO]- 350.04367 187.6
[M+CH3COO]- 364.05932 195.8
[M+Na-2H]- 326.02014 172.7
[M]+ 305.04492 170.3
[M]- 305.04602 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.