CID 227681

Mira-1

Structural Information

Molecular Formula
C8H9NO4
SMILES
CCC(=O)OCN1C(=O)C=CC1=O
InChI
InChI=1S/C8H9NO4/c1-2-8(12)13-5-9-6(10)3-4-7(9)11/h3-4H,2,5H2,1H3
InChIKey
YXEWPGYLMHXLPS-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrol-1-yl)methyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

161
Patents

183.05316 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 134.8
[M+Na]+ 206.042378 143.8
[M-H]- 182.045884 137.4
[M+NH4]+ 201.086983 155.3
[M+K]+ 222.016318 143.2
[M+H-H2O]+ 166.050420 129.0
[M+HCOO]- 228.051361 158.1
[M+CH3COO]- 242.067011 179.4
[M+Na-2H]- 204.027826 137.8
[M]+ 183.05261142 137.8
[M]- 183.05370858 137.8
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