CID 384944

Nsc675768

Structural Information

Molecular Formula
C21H15N3OS2
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)C4=C(N=C3SC2)SC(=C4)C5=CC=CC=C5
InChI
InChI=1S/C21H15N3OS2/c1-13-7-9-14(10-8-13)17-12-26-21-22-19-16(20(25)24(21)23-17)11-18(27-19)15-5-3-2-4-6-15/h2-11H,12H2,1H3
InChIKey
GGQXULRCXQNTQO-UHFFFAOYSA-N
Compound name
12-(4-methylphenyl)-5-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

389.06564 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.07292 187.6
[M+Na]+ 412.05486 201.3
[M-H]- 388.05836 196.2
[M+NH4]+ 407.09946 200.3
[M+K]+ 428.02880 192.2
[M+H-H2O]+ 372.06290 179.5
[M+HCOO]- 434.06384 198.2
[M+CH3COO]- 448.07949 198.3
[M+Na-2H]- 410.04031 190.0
[M]+ 389.06509 192.7
[M]- 389.06619 192.7
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.