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 163.3
[M+Na]+ 289.11587 167.5
[M-H]- 265.11937 164.7
[M+NH4]+ 284.16047 171.0
[M+K]+ 305.08981 168.7
[M+H-H2O]+ 249.12391 151.3
[M+HCOO]- 311.12485 177.3
[M+CH3COO]- 325.14050 193.9
[M+Na-2H]- 287.10132 162.5
[M]+ 266.12610 171.2
[M]- 266.12720 171.2
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.