CID 177799784

5-(((tert-butoxycarbonyl)amino)methyl)pyrimidine-2-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₄

SMILES

CC(C)(C)OC(=O)NCC1=CN=C(N=C1)C(=O)O

InChI

InChI=1S/C11H15N3O4/c1-11(2,3)18-10(17)14-6-7-4-12-8(9(15)16)13-5-7/h4-5H,6H2,1-3H3,(H,14,17)(H,15,16)

InChIKey

RRKTZDLGMDHUAG-UHFFFAOYSA-N

Compound name

5-[[(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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.