CID 38884

Bupirimate

Structural Information

Molecular Formula

C₁₃H₂₄N₄O₃S

SMILES

CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C

InChI

InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)

InChIKey

DSKJPMWIHSOYEA-UHFFFAOYSA-N

Compound name

[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 19
References: 30085
Patents: 316.15692 Da
Monoisotopic Mass: 2.7
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]+	317.164196	173.5
[M+Na]+	339.146138	180.7
[M-H]-	315.149644	176.0
[M+NH4]+	334.190743	186.4
[M+K]+	355.120078	178.3
[M+H-H2O]+	299.154180	165.0
[M+HCOO]-	361.155121	190.6
[M+CH3COO]-	375.170771	214.2
[M+Na-2H]-	337.131586	175.7
[M]+	316.15637142	181.0
[M]-	316.15746858	181.0

Literature stripe

literature stripe

Patent stripe

patents stripe