CID 384939

Nsc675762

Structural Information

Molecular Formula
C17H15N3OS2
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)C4=C(N=C3SC2)SC(=C4C)C
InChI
InChI=1S/C17H15N3OS2/c1-9-4-6-12(7-5-9)13-8-22-17-18-15-14(10(2)11(3)23-15)16(21)20(17)19-13/h4-7H,8H2,1-3H3
InChIKey
AFPAYUWLXSIEPJ-UHFFFAOYSA-N
Compound name
4,5-dimethyl-12-(4-methylphenyl)-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.06564 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07292 175.3
[M+Na]+ 364.05486 190.0
[M-H]- 340.05836 181.4
[M+NH4]+ 359.09946 190.8
[M+K]+ 380.02880 182.1
[M+H-H2O]+ 324.06290 168.6
[M+HCOO]- 386.06384 185.6
[M+CH3COO]- 400.07949 187.1
[M+Na-2H]- 362.04031 176.4
[M]+ 341.06509 182.1
[M]- 341.06619 182.1
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.