CID 54682595

182352-48-3

Structural Information

Molecular Formula
C9H13NO4
SMILES
CC(C)(C)OC(=O)N1CC(=CC1=O)O
InChI
InChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-5-6(11)4-7(10)12/h4,11H,5H2,1-3H3
InChIKey
FUOLLMGMLYOWGP-UHFFFAOYSA-N
Compound name
tert-butyl 3-hydroxy-5-oxo-2H-pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

199.08446 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.09174 141.9
[M+Na]+ 222.07368 150.3
[M-H]- 198.07718 143.4
[M+NH4]+ 217.11828 161.5
[M+K]+ 238.04762 149.7
[M+H-H2O]+ 182.08172 137.0
[M+HCOO]- 244.08266 161.7
[M+CH3COO]- 258.09831 179.7
[M+Na-2H]- 220.05913 144.9
[M]+ 199.08391 143.5
[M]- 199.08501 143.5
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