CID 75834

4-nitrophenyl butyrate

Structural Information

Molecular Formula
C10H11NO4
SMILES
CCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3
InChIKey
DVDUMIQZEUTAGK-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) butanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

190
References

2172
Patents

209.0688 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 142.7
[M+Na]+ 232.05802 155.2
[M+NH4]+ 227.10262 150.1
[M+K]+ 248.03196 152.4
[M-H]- 208.06152 145.1
[M+Na-2H]- 230.04347 148.4
[M]+ 209.06825 144.9
[M]- 209.06935 144.9
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

patents stripe