CID 16217735

Diethyl 3,4-propylenedioxypyrrole-2,5-dicarboxylate

Structural Information

Molecular Formula
C13H17NO6
SMILES
CCOC(=O)C1=C2C(=C(N1)C(=O)OCC)OCCCO2
InChI
InChI=1S/C13H17NO6/c1-3-17-12(15)8-10-11(20-7-5-6-19-10)9(14-8)13(16)18-4-2/h14H,3-7H2,1-2H3
InChIKey
OSXOFGHIVBAAEW-UHFFFAOYSA-N
Compound name
diethyl 2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1056 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.112876 157.6
[M+Na]+ 306.094818 162.1
[M-H]- 282.098324 161.7
[M+NH4]+ 301.139423 170.5
[M+K]+ 322.068758 167.0
[M+H-H2O]+ 266.102860 151.6
[M+HCOO]- 328.103801 173.1
[M+CH3COO]- 342.119451 196.6
[M+Na-2H]- 304.080266 160.1
[M]+ 283.10505142 158.7
[M]- 283.10614858 158.7
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.