CID 514429

Schembl6158042

Structural Information

Molecular Formula
C21H25N3OS
SMILES
CC(C)N1C(=C(N(C1=O)C)CNCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H25N3OS/c1-16(2)24-20(26-18-12-8-5-9-13-18)19(23(3)21(24)25)15-22-14-17-10-6-4-7-11-17/h4-13,16,22H,14-15H2,1-3H3
InChIKey
AXNWYHITMUZMHL-UHFFFAOYSA-N
Compound name
5-[(benzylamino)methyl]-1-methyl-4-phenylsulfanyl-3-propan-2-ylimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

367.17184 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.17912 188.8
[M+Na]+ 390.16106 196.8
[M-H]- 366.16456 196.5
[M+NH4]+ 385.20566 200.9
[M+K]+ 406.13500 190.0
[M+H-H2O]+ 350.16910 179.2
[M+HCOO]- 412.17004 205.8
[M+CH3COO]- 426.18569 219.1
[M+Na-2H]- 388.14651 186.8
[M]+ 367.17129 192.9
[M]- 367.17239 192.9
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

patents stripe