CID 384941

Nsc675764

Structural Information

Molecular Formula
C16H12ClN3OS2
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)SCC(=N3)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C16H12ClN3OS2/c1-8-9(2)23-14-13(8)15(21)20-16(18-14)22-7-12(19-20)10-3-5-11(17)6-4-10/h3-6H,7H2,1-2H3
InChIKey
SQMNQMSCIMTWAZ-UHFFFAOYSA-N
Compound name
12-(4-chlorophenyl)-4,5-dimethyl-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

361.01102 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.01830 177.0
[M+Na]+ 384.00024 192.5
[M-H]- 360.00374 183.2
[M+NH4]+ 379.04484 192.6
[M+K]+ 399.97418 184.1
[M+H-H2O]+ 344.00828 171.0
[M+HCOO]- 406.00922 183.0
[M+CH3COO]- 420.02487 188.8
[M+Na-2H]- 381.98569 178.2
[M]+ 361.01047 185.4
[M]- 361.01157 185.4
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.