CID 384945

Nsc675769

Structural Information

Molecular Formula
C21H15N3O2S2
SMILES
COC1=CC=C(C=C1)C2=NN3C(=O)C4=C(N=C3SC2)SC(=C4)C5=CC=CC=C5
InChI
InChI=1S/C21H15N3O2S2/c1-26-15-9-7-13(8-10-15)17-12-27-21-22-19-16(20(25)24(21)23-17)11-18(28-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKey
JQCIEWDBXDPFTD-UHFFFAOYSA-N
Compound name
12-(4-methoxyphenyl)-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

1
References

0
Patents

405.06058 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.06786 190.9
[M+Na]+ 428.04980 204.1
[M-H]- 404.05330 199.4
[M+NH4]+ 423.09440 202.8
[M+K]+ 444.02374 195.7
[M+H-H2O]+ 388.05784 182.7
[M+HCOO]- 450.05878 201.6
[M+CH3COO]- 464.07443 201.3
[M+Na-2H]- 426.03525 193.6
[M]+ 405.06003 197.2
[M]- 405.06113 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.