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]+ 284.11288 157.6
[M+Na]+ 306.09482 162.1
[M-H]- 282.09832 161.7
[M+NH4]+ 301.13942 170.5
[M+K]+ 322.06876 167.0
[M+H-H2O]+ 266.10286 151.6
[M+HCOO]- 328.10380 173.1
[M+CH3COO]- 342.11945 196.6
[M+Na-2H]- 304.08027 160.1
[M]+ 283.10505 158.7
[M]- 283.10615 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.