CID 5271922

Ag-690/36163020

Structural Information

Molecular Formula
C18H16N4OS
SMILES
CC1=NN2C(=O)C3=C(N=C2N1C4=CC=CC=C4)SC5=C3CCCC5
InChI
InChI=1S/C18H16N4OS/c1-11-20-22-17(23)15-13-9-5-6-10-14(13)24-16(15)19-18(22)21(11)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3
InChIKey
HQMJNKMJUXOIBX-UHFFFAOYSA-N
Compound name
13-methyl-12-phenyl-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1045 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.111776 177.6
[M+Na]+ 359.093718 192.1
[M-H]- 335.097224 184.0
[M+NH4]+ 354.138323 194.0
[M+K]+ 375.067658 184.9
[M+H-H2O]+ 319.101760 169.7
[M+HCOO]- 381.102701 192.1
[M+CH3COO]- 395.118351 189.5
[M+Na-2H]- 357.079166 179.4
[M]+ 336.10395142 183.7
[M]- 336.10504858 183.7
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.