CID 384938

Nsc675761

Structural Information

Molecular Formula
C16H13N3OS2
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)SCC(=N3)C4=CC=CC=C4)C
InChI
InChI=1S/C16H13N3OS2/c1-9-10(2)22-14-13(9)15(20)19-16(17-14)21-8-12(18-19)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKey
FQSUJQCOCNQDJY-UHFFFAOYSA-N
Compound name
4,5-dimethyl-12-phenyl-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

327.05002 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.05730 170.5
[M+Na]+ 350.03924 185.0
[M-H]- 326.04274 176.5
[M+NH4]+ 345.08384 186.4
[M+K]+ 366.01318 177.3
[M+H-H2O]+ 310.04728 163.9
[M+HCOO]- 372.04822 181.3
[M+CH3COO]- 386.06387 182.6
[M+Na-2H]- 348.02469 172.8
[M]+ 327.04947 176.7
[M]- 327.05057 176.7
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.