CID 384935

Nsc675757

Structural Information

Molecular Formula
C19H17N3OS2
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)C4=C(N=C3SC2)SC5=C4CCCC5
InChI
InChI=1S/C19H17N3OS2/c1-11-6-8-12(9-7-11)14-10-24-19-20-17-16(18(23)22(19)21-14)13-4-2-3-5-15(13)25-17/h6-9H,2-5,10H2,1H3
InChIKey
COSAOXZFDJQNPC-UHFFFAOYSA-N
Compound name
6-(4-methylphenyl)-4,17-dithia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.0813 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08858 179.5
[M+Na]+ 390.07052 191.8
[M-H]- 366.07402 185.0
[M+NH4]+ 385.11512 194.2
[M+K]+ 406.04446 183.8
[M+H-H2O]+ 350.07856 172.3
[M+HCOO]- 412.07950 186.5
[M+CH3COO]- 426.09515 189.7
[M+Na-2H]- 388.05597 182.0
[M]+ 367.08075 182.9
[M]- 367.08185 182.9
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.