CID 64146036

2-{[(tert-butoxy)carbonyl]amino}-3-(pyrimidin-2-yl)propanoic acid

Structural Information

Molecular Formula
C12H17N3O4
SMILES
CC(C)(C)OC(=O)NC(CC1=NC=CC=N1)C(=O)O
InChI
InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-8(10(16)17)7-9-13-5-4-6-14-9/h4-6,8H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
ARNPEBZYTRJLKC-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.12192 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12920 161.1
[M+Na]+ 290.11114 166.0
[M-H]- 266.11464 160.5
[M+NH4]+ 285.15574 173.5
[M+K]+ 306.08508 165.2
[M+H-H2O]+ 250.11918 153.3
[M+HCOO]- 312.12012 178.4
[M+CH3COO]- 326.13577 195.6
[M+Na-2H]- 288.09659 165.2
[M]+ 267.12137 162.1
[M]- 267.12247 162.1
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.