CID 171278

2-hydroxyhemopyrroline-5-one

Structural Information

Molecular Formula
C8H13NO2
SMILES
CCC1=C(C(NC1=O)(C)O)C
InChI
InChI=1S/C8H13NO2/c1-4-6-5(2)8(3,11)9-7(6)10/h11H,4H2,1-3H3,(H,9,10)
InChIKey
BTIPRYZZYXEGPM-UHFFFAOYSA-N
Compound name
3-ethyl-5-hydroxy-4,5-dimethyl-1H-pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

3
Patents

155.09464 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.101916 130.8
[M+Na]+ 178.083858 140.7
[M-H]- 154.087364 131.3
[M+NH4]+ 173.128463 153.7
[M+K]+ 194.057798 138.1
[M+H-H2O]+ 138.091900 127.0
[M+HCOO]- 200.092841 151.3
[M+CH3COO]- 214.108491 172.3
[M+Na-2H]- 176.069306 134.7
[M]+ 155.09409142 130.1
[M]- 155.09518858 130.1
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