CID 105516506

2-(2-{[(tert-butoxy)carbonyl]amino}ethyl)pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C12H17N3O4
SMILES
CC(C)(C)OC(=O)NCCC1=NC=C(C=N1)C(=O)O
InChI
InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)13-5-4-9-14-6-8(7-15-9)10(16)17/h6-7H,4-5H2,1-3H3,(H,13,18)(H,16,17)
InChIKey
RZRVVVHTWLDUNH-UHFFFAOYSA-N
Compound name
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.12192 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.129196 161.4
[M+Na]+ 290.111138 167.5
[M-H]- 266.114644 161.1
[M+NH4]+ 285.155743 174.2
[M+K]+ 306.085078 166.2
[M+H-H2O]+ 250.119180 153.8
[M+HCOO]- 312.120121 179.6
[M+CH3COO]- 326.135771 195.9
[M+Na-2H]- 288.096586 165.9
[M]+ 267.12137142 163.5
[M]- 267.12246858 163.5
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.