CID 135465259

Nsc687827

Structural Information

Molecular Formula
C18H12N4OS
SMILES
C1=CC=C(C=C1)CC2=NC3=C(C(=O)N2)SC4=NC5=CC=CC=C5N34
InChI
InChI=1S/C18H12N4OS/c23-17-15-16(20-14(21-17)10-11-6-2-1-3-7-11)22-13-9-5-4-8-12(13)19-18(22)24-15/h1-9H,10H2,(H,20,21,23)
InChIKey
RARFCZROECBQAX-UHFFFAOYSA-N
Compound name
4-benzyl-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

332.07318 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08046 174.3
[M+Na]+ 355.06240 189.6
[M-H]- 331.06590 180.0
[M+NH4]+ 350.10700 190.2
[M+K]+ 371.03634 181.3
[M+H-H2O]+ 315.07044 166.9
[M+HCOO]- 377.07138 190.3
[M+CH3COO]- 391.08703 186.5
[M+Na-2H]- 353.04785 178.6
[M]+ 332.07263 181.1
[M]- 332.07373 181.1
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.