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

31
Patents

209.0688 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 143.6
[M+Na]+ 232.05802 150.4
[M-H]- 208.06152 147.4
[M+NH4]+ 227.10262 161.6
[M+K]+ 248.03196 145.4
[M+H-H2O]+ 192.06606 142.1
[M+HCOO]- 254.06700 168.7
[M+CH3COO]- 268.08265 179.9
[M+Na-2H]- 230.04347 150.3
[M]+ 209.06825 144.6
[M]- 209.06935 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