CID 365513

Nsc633193

Structural Information

Molecular Formula
C18H12N4S2
SMILES
CC1=NC2=C(C3=NC4=CC=CC=C4N13)SC(=S)N2C5=CC=CC=C5
InChI
InChI=1S/C18H12N4S2/c1-11-19-16-15(17-20-13-9-5-6-10-14(13)21(11)17)24-18(23)22(16)12-7-3-2-4-8-12/h2-10H,1H3
InChIKey
XENORUDXDLKIQI-UHFFFAOYSA-N
Compound name
8-methyl-5-phenyl-3-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),7,10,12,14-hexaene-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.05035 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05763 177.6
[M+Na]+ 371.03957 195.4
[M-H]- 347.04307 184.8
[M+NH4]+ 366.08417 194.7
[M+K]+ 387.01351 186.8
[M+H-H2O]+ 331.04761 171.9
[M+HCOO]- 393.04855 190.2
[M+CH3COO]- 407.06420 190.4
[M+Na-2H]- 369.02502 179.9
[M]+ 348.04980 186.6
[M]- 348.05090 186.6
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.