CID 97755823

4-({[(tert-butoxy)carbonyl]amino}methyl)pyrimidine-2-carboxylic acid

Structural Information

Molecular Formula
C11H15N3O4
SMILES
CC(C)(C)OC(=O)NCC1=NC(=NC=C1)C(=O)O
InChI
InChI=1S/C11H15N3O4/c1-11(2,3)18-10(17)13-6-7-4-5-12-8(14-7)9(15)16/h4-5H,6H2,1-3H3,(H,13,17)(H,15,16)
InChIKey
QXIIIKDFDBVQBV-UHFFFAOYSA-N
Compound name
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.10626 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.113536 156.9
[M+Na]+ 276.095478 163.4
[M-H]- 252.098984 156.7
[M+NH4]+ 271.140083 170.3
[M+K]+ 292.069418 162.3
[M+H-H2O]+ 236.103520 149.4
[M+HCOO]- 298.104461 175.4
[M+CH3COO]- 312.120111 192.9
[M+Na-2H]- 274.080926 161.9
[M]+ 253.10571142 158.6
[M]- 253.10680858 158.6
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.