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]+ 337.11178 175.7
[M+Na]+ 359.09372 187.1
[M-H]- 335.09722 180.1
[M+NH4]+ 354.13832 189.4
[M+K]+ 375.06766 179.5
[M+H-H2O]+ 319.10176 166.0
[M+HCOO]- 381.10270 186.3
[M+CH3COO]- 395.11835 185.8
[M+Na-2H]- 357.07917 179.8
[M]+ 336.10395 177.2
[M]- 336.10505 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.