CID 75176101

Methyl 6-({[(tert-butoxy)carbonyl]amino}amino)-2,5-dichloropyrimidine-4-carboxylate

Structural Information

Molecular Formula
C11H14Cl2N4O4
SMILES
CC(C)(C)OC(=O)NNC1=NC(=NC(=C1Cl)C(=O)OC)Cl
InChI
InChI=1S/C11H14Cl2N4O4/c1-11(2,3)21-10(19)17-16-7-5(12)6(8(18)20-4)14-9(13)15-7/h1-4H3,(H,17,19)(H,14,15,16)
InChIKey
IUAGEFHVZUXSQS-UHFFFAOYSA-N
Compound name
methyl 2,5-dichloro-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0392 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04648 170.3
[M+Na]+ 359.02842 179.1
[M-H]- 335.03192 171.7
[M+NH4]+ 354.07302 182.8
[M+K]+ 375.00236 176.0
[M+H-H2O]+ 319.03646 164.2
[M+HCOO]- 381.03740 181.9
[M+CH3COO]- 395.05305 210.4
[M+Na-2H]- 357.01387 173.8
[M]+ 336.03865 176.8
[M]- 336.03975 176.8
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.