CID 165664525

3-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=C(NC=C2)C(=O)O
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-6-8(7-15)9-4-5-14-10(9)11(16)17/h4-5,8,14H,6-7H2,1-3H3,(H,16,17)
InChIKey
XMTUIBXSCYZSAN-UHFFFAOYSA-N
Compound name
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.12665 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 164.3
[M+Na]+ 289.11587 167.4
[M+NH4]+ 284.16047 164.4
[M+K]+ 305.08981 169.0
[M-H]- 265.11937 159.2
[M+Na-2H]- 287.10132 163.1
[M]+ 266.12610 161.5
[M]- 266.12720 161.5
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.