CID 165667480

Rac-(1r,2r)-2-(2-{[(tert-butoxy)carbonyl]amino}pyrimidin-5-yl)cyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C13H17N3O4
SMILES
CC(C)(C)OC(=O)NC1=NC=C(C=N1)[C@@H]2C[C@H]2C(=O)O
InChI
InChI=1S/C13H17N3O4/c1-13(2,3)20-12(19)16-11-14-5-7(6-15-11)8-4-9(8)10(17)18/h5-6,8-9H,4H2,1-3H3,(H,17,18)(H,14,15,16,19)/t8-,9+/m0/s1
InChIKey
JRLQFNBWPHJHNM-DTWKUNHWSA-N
Compound name
(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.12192 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12920 165.7
[M+Na]+ 302.11114 176.3
[M+NH4]+ 297.15574 170.7
[M+K]+ 318.08508 175.0
[M-H]- 278.11464 172.0
[M+Na-2H]- 300.09659 172.0
[M]+ 279.12137 169.7
[M]- 279.12247 169.7
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.