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

27547
Patents

316.15692 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16420 173.5
[M+Na]+ 339.14614 180.7
[M-H]- 315.14964 176.0
[M+NH4]+ 334.19074 186.4
[M+K]+ 355.12008 178.3
[M+H-H2O]+ 299.15418 165.0
[M+HCOO]- 361.15512 190.6
[M+CH3COO]- 375.17077 214.2
[M+Na-2H]- 337.13159 175.7
[M]+ 316.15637 181.0
[M]- 316.15747 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe