CID 2760918

4-nitrobenzyl acetoacetate

Structural Information

Molecular Formula
C11H11NO5
SMILES
CC(=O)CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3
InChIKey
KQPGVCMZXFBYMM-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

237.06372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07100 149.7
[M+Na]+ 260.05294 155.8
[M-H]- 236.05644 153.3
[M+NH4]+ 255.09754 166.2
[M+K]+ 276.02688 151.0
[M+H-H2O]+ 220.06098 147.9
[M+HCOO]- 282.06192 173.8
[M+CH3COO]- 296.07757 184.8
[M+Na-2H]- 258.03839 154.8
[M]+ 237.06317 151.0
[M]- 237.06427 151.0
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