CID 7698

P-nitrophenethyl acetate

Structural Information

Molecular Formula
C10H11NO4
SMILES
CC(=O)OCCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO4/c1-8(12)15-7-6-9-2-4-10(5-3-9)11(13)14/h2-5H,6-7H2,1H3
InChIKey
PZCUSZBIRGTJPZ-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

209.0688 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.076076 143.6
[M+Na]+ 232.058018 150.4
[M-H]- 208.061524 147.4
[M+NH4]+ 227.102623 161.6
[M+K]+ 248.031958 145.4
[M+H-H2O]+ 192.066060 142.1
[M+HCOO]- 254.067001 168.7
[M+CH3COO]- 268.082651 179.9
[M+Na-2H]- 230.043466 150.3
[M]+ 209.06825142 144.6
[M]- 209.06934858 144.6
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

patents stripe