CID 76234

2929-91-1

Structural Information

Molecular Formula
C11H11NO6
SMILES
CC(=O)OC(C1=CC=C(C=C1)[N+](=O)[O-])OC(=O)C
InChI
InChI=1S/C11H11NO6/c1-7(13)17-11(18-8(2)14)9-3-5-10(6-4-9)12(15)16/h3-6,11H,1-2H3
InChIKey
WGESNIARHZFDHQ-UHFFFAOYSA-N
Compound name
[acetyloxy-(4-nitrophenyl)methyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

253.05864 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.065916 151.9
[M+Na]+ 276.047858 157.7
[M-H]- 252.051364 155.6
[M+NH4]+ 271.092463 167.7
[M+K]+ 292.021798 154.0
[M+H-H2O]+ 236.055900 150.0
[M+HCOO]- 298.056841 175.2
[M+CH3COO]- 312.072491 187.0
[M+Na-2H]- 274.033306 156.0
[M]+ 253.05809142 153.9
[M]- 253.05918858 153.9
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