CID 16217733

169616-13-1

Structural Information

Molecular Formula
C8H7NO6
SMILES
C1COC2=C(NC(=C2O1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H7NO6/c10-7(11)3-5-6(15-2-1-14-5)4(9-3)8(12)13/h9H,1-2H2,(H,10,11)(H,12,13)
InChIKey
MUKLTUYFKHGLDJ-UHFFFAOYSA-N
Compound name
3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole-5,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

213.02734 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.03462 140.1
[M+Na]+ 236.01656 147.3
[M-H]- 212.02006 140.8
[M+NH4]+ 231.06116 155.2
[M+K]+ 251.99050 147.6
[M+H-H2O]+ 196.02460 135.0
[M+HCOO]- 258.02554 154.5
[M+CH3COO]- 272.04119 177.6
[M+Na-2H]- 234.00201 144.3
[M]+ 213.02679 139.4
[M]- 213.02789 139.4
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