CID 155973021

2648942-13-4

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CC(C)(C)OC(=O)N1CC(C1)N2C=CC(=C2)C=O
InChI
InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-7-11(8-15)14-5-4-10(6-14)9-16/h4-6,9,11H,7-8H2,1-3H3
InChIKey
UHJSJWMYTUGPMS-UHFFFAOYSA-N
Compound name
tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.13174 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.139016 156.7
[M+Na]+ 273.120958 162.6
[M-H]- 249.124464 160.8
[M+NH4]+ 268.165563 166.8
[M+K]+ 289.094898 164.2
[M+H-H2O]+ 233.129000 144.6
[M+HCOO]- 295.129941 174.6
[M+CH3COO]- 309.145591 195.7
[M+Na-2H]- 271.106406 158.2
[M]+ 250.13119142 167.6
[M]- 250.13228858 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.