CID 338740

78994-92-0

Structural Information

Molecular Formula
C15H18N2O6
SMILES
CCOC(=O)C1CC(=O)NC2=C(C1=O)C(=CN2C)C(=O)OCC
InChI
InChI=1S/C15H18N2O6/c1-4-22-14(20)8-6-10(18)16-13-11(12(8)19)9(7-17(13)3)15(21)23-5-2/h7-8H,4-6H2,1-3H3,(H,16,18)
InChIKey
YQDRPRSGGABYTI-UHFFFAOYSA-N
Compound name
diethyl 1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrrolo[2,3-b]azepine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1165 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12378 167.0
[M+Na]+ 345.10572 173.7
[M-H]- 321.10922 169.5
[M+NH4]+ 340.15032 180.3
[M+K]+ 361.07966 176.1
[M+H-H2O]+ 305.11376 160.2
[M+HCOO]- 367.11470 182.8
[M+CH3COO]- 381.13035 206.6
[M+Na-2H]- 343.09117 165.5
[M]+ 322.11595 168.1
[M]- 322.11705 168.1
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.