CID 22567524

334952-07-7

Structural Information

Molecular Formula
C11H11NO6
SMILES
COC(=O)CC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO6/c1-17-10(13)6-7-3-4-8(11(14)18-2)5-9(7)12(15)16/h3-5H,6H2,1-2H3
InChIKey
DCDSLKRPXTVJSA-UHFFFAOYSA-N
Compound name
methyl 4-(2-methoxy-2-oxoethyl)-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

253.05864 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06592 151.6
[M+Na]+ 276.04786 158.5
[M-H]- 252.05136 155.6
[M+NH4]+ 271.09246 167.8
[M+K]+ 292.02180 154.4
[M+H-H2O]+ 236.05590 149.8
[M+HCOO]- 298.05684 175.9
[M+CH3COO]- 312.07249 187.4
[M+Na-2H]- 274.03331 156.3
[M]+ 253.05809 154.6
[M]- 253.05919 154.6
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

No patent data available for this compound.