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 167.4
[M+Na]+ 302.11114 175.9
[M-H]- 278.11464 171.3
[M+NH4]+ 297.15574 175.4
[M+K]+ 318.08508 172.0
[M+H-H2O]+ 262.11918 159.9
[M+HCOO]- 324.12012 185.9
[M+CH3COO]- 338.13577 201.3
[M+Na-2H]- 300.09659 170.8
[M]+ 279.12137 171.4
[M]- 279.12247 171.4
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.