CID 22177285

34321-80-7

Structural Information

Molecular Formula
C7H9NO3
SMILES
C1=CC(=O)N(C1=O)CCCO
InChI
InChI=1S/C7H9NO3/c9-5-1-4-8-6(10)2-3-7(8)11/h2-3,9H,1,4-5H2
InChIKey
JBESFMOSFGXJEE-UHFFFAOYSA-N
Compound name
1-(3-hydroxypropyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

208
Patents

155.05824 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 129.4
[M+Na]+ 178.04746 138.4
[M-H]- 154.05096 130.7
[M+NH4]+ 173.09206 150.4
[M+K]+ 194.02140 136.8
[M+H-H2O]+ 138.05550 123.9
[M+HCOO]- 200.05644 152.1
[M+CH3COO]- 214.07209 172.3
[M+Na-2H]- 176.03291 133.6
[M]+ 155.05769 130.1
[M]- 155.05879 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