CID 390739

Nsc688498

Structural Information

Molecular Formula
C18H16N4OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4CN(C=NN4C3=O)C5=CC=CC=C5
InChI
InChI=1S/C18H16N4OS/c23-18-16-13-8-4-5-9-14(13)24-17(16)20-15-10-21(11-19-22(15)18)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2
InChIKey
VKRUNRAUMSSKDX-UHFFFAOYSA-N
Compound name
5-phenyl-17-thia-2,5,7,8-tetrazatetracyclo[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

336.1045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.111776 175.7
[M+Na]+ 359.093718 187.1
[M-H]- 335.097224 180.1
[M+NH4]+ 354.138323 189.4
[M+K]+ 375.067658 179.5
[M+H-H2O]+ 319.101760 166.0
[M+HCOO]- 381.102701 186.3
[M+CH3COO]- 395.118351 185.8
[M+Na-2H]- 357.079166 179.8
[M]+ 336.10395142 177.2
[M]- 336.10504858 177.2
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.