CID 313659

22975-21-9

Structural Information

Molecular Formula
C15H19NO6
SMILES
CCOC(=O)C(C(C[N+](=O)[O-])C1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C15H19NO6/c1-3-21-14(17)13(15(18)22-4-2)12(10-16(19)20)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3
InChIKey
VQKSJEVJSPWVIE-UHFFFAOYSA-N
Compound name
diethyl 2-(2-nitro-1-phenylethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

40
Patents

309.12125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.128526 171.8
[M+Na]+ 332.110468 174.7
[M-H]- 308.113974 174.5
[M+NH4]+ 327.155073 184.9
[M+K]+ 348.084408 170.6
[M+H-H2O]+ 292.118510 169.0
[M+HCOO]- 354.119451 192.8
[M+CH3COO]- 368.135101 198.5
[M+Na-2H]- 330.095916 173.3
[M]+ 309.12070142 174.2
[M]- 309.12179858 174.2
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