CID 106664

77834-86-7

Structural Information

Molecular Formula
C13H15NO6
SMILES
CC(=O)OCC(C(C1=CC=CC=C1)OC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C13H15NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3
InChIKey
AYBALPYBYZFKDS-UHFFFAOYSA-N
Compound name
(3-acetyloxy-2-nitro-3-phenylpropyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6135
Patents

281.08994 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09722 162.0
[M+Na]+ 304.07916 165.8
[M-H]- 280.08266 165.0
[M+NH4]+ 299.12376 176.3
[M+K]+ 320.05310 162.2
[M+H-H2O]+ 264.08720 159.6
[M+HCOO]- 326.08814 183.7
[M+CH3COO]- 340.10379 192.6
[M+Na-2H]- 302.06461 164.5
[M]+ 281.08939 163.7
[M]- 281.09049 163.7
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