CID 24845001

89481-28-7

Structural Information

Molecular Formula
C19H17N3OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)CC4=CC=CC=C4)C
InChI
InChI=1S/C19H17N3OS/c1-11-9-12(2)20-18-15(11)16-17(24-18)19(23)22(13(3)21-16)10-14-7-5-4-6-8-14/h4-9H,10H2,1-3H3
InChIKey
ZFRPDMJNJYRLCL-UHFFFAOYSA-N
Compound name
5-benzyl-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.10922 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11650 179.7
[M+Na]+ 358.09844 194.1
[M-H]- 334.10194 186.2
[M+NH4]+ 353.14304 195.0
[M+K]+ 374.07238 186.4
[M+H-H2O]+ 318.10648 171.2
[M+HCOO]- 380.10742 195.6
[M+CH3COO]- 394.12307 191.8
[M+Na-2H]- 356.08389 181.9
[M]+ 335.10867 187.3
[M]- 335.10977 187.3
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.