CID 165901660

2-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-6-methylpyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C14H19N3O4
SMILES
CC1=CC(=NC(=N1)C2CN(C2)C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C14H19N3O4/c1-8-5-10(12(18)19)16-11(15-8)9-6-17(7-9)13(20)21-14(2,3)4/h5,9H,6-7H2,1-4H3,(H,18,19)
InChIKey
AMXJAUYIKJHHKR-UHFFFAOYSA-N
Compound name
6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.13754 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.144816 171.2
[M+Na]+ 316.126758 176.8
[M-H]- 292.130264 172.5
[M+NH4]+ 311.171363 175.7
[M+K]+ 332.100698 178.3
[M+H-H2O]+ 276.134800 157.4
[M+HCOO]- 338.135741 184.3
[M+CH3COO]- 352.151391 203.3
[M+Na-2H]- 314.112206 171.9
[M]+ 293.13699142 181.4
[M]- 293.13808858 181.4
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.