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

63
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

literature stripe

Patent stripe

patents stripe