CID 68098

Hematinate

Structural Information

Molecular Formula
C8H9NO4
SMILES
CC1=C(C(=O)NC1=O)CCC(=O)O
InChI
InChI=1S/C8H9NO4/c1-4-5(2-3-6(10)11)8(13)9-7(4)12/h2-3H2,1H3,(H,10,11)(H,9,12,13)
InChIKey
ZAFOEDODWZIXMO-UHFFFAOYSA-N
Compound name
3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

128
Patents

183.05316 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 135.8
[M+Na]+ 206.04238 144.7
[M-H]- 182.04588 136.0
[M+NH4]+ 201.08698 155.0
[M+K]+ 222.01632 142.3
[M+H-H2O]+ 166.05042 130.7
[M+HCOO]- 228.05136 156.0
[M+CH3COO]- 242.06701 176.3
[M+Na-2H]- 204.02783 137.1
[M]+ 183.05261 135.5
[M]- 183.05371 135.5
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