CID 324515

61607-78-1

Structural Information

Molecular Formula
C13H12N4S
SMILES
C1CSCC2=C1NC3=CC=CC=C3N4C2=NN=C4
InChI
InChI=1S/C13H12N4S/c1-2-4-12-11(3-1)15-10-5-6-18-7-9(10)13-16-14-8-17(12)13/h1-4,8,15H,5-7H2
InChIKey
BCXWQDAMPBYTRZ-UHFFFAOYSA-N
Compound name
9-thia-2,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),14,16-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.07828 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08556 155.4
[M+Na]+ 279.06750 164.8
[M-H]- 255.07100 156.8
[M+NH4]+ 274.11210 171.1
[M+K]+ 295.04144 161.7
[M+H-H2O]+ 239.07554 147.3
[M+HCOO]- 301.07648 164.9
[M+CH3COO]- 315.09213 165.5
[M+Na-2H]- 277.05295 160.2
[M]+ 256.07773 152.0
[M]- 256.07883 152.0
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.