CID 11253064

148404-32-4

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CC(C)(C)OC(=O)N1CC2CC(=O)C=C2C1

InChI

InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13/h4,9H,5-7H2,1-3H3

InChIKey

WCOQHCYSCIMEEM-UHFFFAOYSA-N

Compound name

tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 223.12085 Da
Monoisotopic Mass: 0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	224.12813	152.8
[M+Na]+	246.11007	160.6
[M-H]-	222.11357	156.2
[M+NH4]+	241.15467	174.7
[M+K]+	262.08401	159.4
[M+H-H2O]+	206.11811	148.1
[M+HCOO]-	268.11905	171.9
[M+CH3COO]-	282.13470	187.3
[M+Na-2H]-	244.09552	154.2
[M]+	223.12030	154.0
[M]-	223.12140	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe