CID 514432

Schembl6162785

Structural Information

Molecular Formula
C18H28N4OS
SMILES
CCC(C)SC1=C(N(C(=O)N1C(C)C)C)CNCC2=CC=NC=C2
InChI
InChI=1S/C18H28N4OS/c1-6-14(4)24-17-16(21(5)18(23)22(17)13(2)3)12-20-11-15-7-9-19-10-8-15/h7-10,13-14,20H,6,11-12H2,1-5H3
InChIKey
FBHMAUUQIIXILN-UHFFFAOYSA-N
Compound name
4-butan-2-ylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

348.1984 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20568 184.8
[M+Na]+ 371.18762 192.5
[M-H]- 347.19112 188.2
[M+NH4]+ 366.23222 196.8
[M+K]+ 387.16156 187.3
[M+H-H2O]+ 331.19566 175.8
[M+HCOO]- 393.19660 199.0
[M+CH3COO]- 407.21225 217.9
[M+Na-2H]- 369.17307 180.9
[M]+ 348.19785 190.4
[M]- 348.19895 190.4
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.