CID 38353904

Pencolide

Structural Information

Molecular Formula
C9H9NO4
SMILES
C/C=C(/C(=O)O)\N1C(=O)C=C(C1=O)C
InChI
InChI=1S/C9H9NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h3-4H,1-2H3,(H,13,14)/b6-3-
InChIKey
NFDKQFGUQFNACT-UTCJRWHESA-N
Compound name
(Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

195.05316 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 137.9
[M+Na]+ 218.04238 147.0
[M-H]- 194.04588 139.6
[M+NH4]+ 213.08698 157.4
[M+K]+ 234.01632 145.2
[M+H-H2O]+ 178.05042 132.8
[M+HCOO]- 240.05136 158.6
[M+CH3COO]- 254.06701 181.1
[M+Na-2H]- 216.02783 138.2
[M]+ 195.05261 138.5
[M]- 195.05371 138.5
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