CID 10513373

7-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)heptanoic acid

Structural Information

Molecular Formula
C11H15NO4
SMILES
C1=CC(=O)N(C1=O)CCCCCCC(=O)O
InChI
InChI=1S/C11H15NO4/c13-9-6-7-10(14)12(9)8-4-2-1-3-5-11(15)16/h6-7H,1-5,8H2,(H,15,16)
InChIKey
DHELHOUTNAEDJP-UHFFFAOYSA-N
Compound name
7-(2,5-dioxopyrrol-1-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

75
Patents

225.10011 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.10739 149.4
[M+Na]+ 248.08933 156.5
[M-H]- 224.09283 150.0
[M+NH4]+ 243.13393 167.3
[M+K]+ 264.06327 154.3
[M+H-H2O]+ 208.09737 143.2
[M+HCOO]- 270.09831 170.2
[M+CH3COO]- 284.11396 186.5
[M+Na-2H]- 246.07478 150.3
[M]+ 225.09956 151.7
[M]- 225.10066 151.7
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