CID 390469

Nsc687828

Structural Information

Molecular Formula
C14H12N4S2
SMILES
CCSC1=NC(=NC2=C1SC3=NC4=CC=CC=C4N23)C
InChI
InChI=1S/C14H12N4S2/c1-3-19-13-11-12(15-8(2)16-13)18-10-7-5-4-6-9(10)17-14(18)20-11/h4-7H,3H2,1-2H3
InChIKey
YCGGIQJFQUBNCZ-UHFFFAOYSA-N
Compound name
6-ethylsulfanyl-4-methyl-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.05035 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05763 163.4
[M+Na]+ 323.03957 180.4
[M-H]- 299.04307 167.2
[M+NH4]+ 318.08417 182.7
[M+K]+ 339.01351 173.9
[M+H-H2O]+ 283.04761 158.5
[M+HCOO]- 345.04855 175.7
[M+CH3COO]- 359.06420 176.8
[M+Na-2H]- 321.02502 166.2
[M]+ 300.04980 173.9
[M]- 300.05090 173.9
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.