CID 135489880

Nsc687826

Structural Information

Molecular Formula
C17H10N4OS
SMILES
C1=CC=C(C=C1)C2=NC3=C(C(=O)N2)SC4=NC5=CC=CC=C5N34
InChI
InChI=1S/C17H10N4OS/c22-16-13-15(19-14(20-16)10-6-2-1-3-7-10)21-12-9-5-4-8-11(12)18-17(21)23-13/h1-9H,(H,19,20,22)
InChIKey
LGJZMECJSHZHSK-UHFFFAOYSA-N
Compound name
4-phenyl-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,9,11,13,15-hexaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.05753 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.06481 170.0
[M+Na]+ 341.04675 185.8
[M-H]- 317.05025 176.0
[M+NH4]+ 336.09135 186.5
[M+K]+ 357.02069 177.7
[M+H-H2O]+ 301.05479 162.8
[M+HCOO]- 363.05573 186.4
[M+CH3COO]- 377.07138 182.6
[M+Na-2H]- 339.03220 174.9
[M]+ 318.05698 176.6
[M]- 318.05808 176.6
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.