CID 11435337

141293-14-3

Structural Information

Molecular Formula
C9H13NO3
SMILES
CC(C)(C)OC(=O)N1CC=CC1=O
InChI
InChI=1S/C9H13NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-5H,6H2,1-3H3
InChIKey
MFJKZXLOHPVLBS-UHFFFAOYSA-N
Compound name
tert-butyl 5-oxo-2H-pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

80
Patents

183.08954 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.09682 139.2
[M+Na]+ 206.07876 147.3
[M-H]- 182.08226 141.8
[M+NH4]+ 201.12336 159.9
[M+K]+ 222.05270 147.0
[M+H-H2O]+ 166.08680 133.9
[M+HCOO]- 228.08774 160.3
[M+CH3COO]- 242.10339 178.9
[M+Na-2H]- 204.06421 143.2
[M]+ 183.08899 140.9
[M]- 183.09009 140.9
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