CID 135218

Isohematinic acid

Structural Information

Molecular Formula
C8H9NO4
SMILES
C=C1C(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/h5H,1-3H2,(H,10,11)(H,9,12,13)
InChIKey
HWRKHCHRWDVQPP-UHFFFAOYSA-N
Compound name
3-(4-methylidene-2,5-dioxopyrrolidin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

180
Patents

183.05316 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 136.4
[M+Na]+ 206.04238 144.6
[M-H]- 182.04588 136.2
[M+NH4]+ 201.08698 155.4
[M+K]+ 222.01632 141.8
[M+H-H2O]+ 166.05042 131.4
[M+HCOO]- 228.05136 155.3
[M+CH3COO]- 242.06701 175.8
[M+Na-2H]- 204.02783 136.8
[M]+ 183.05261 133.9
[M]- 183.05371 133.9
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