CID 24257259

1017337-78-8

Structural Information

Molecular Formula
C7H8N4S
SMILES
C1CNCC2=C1N3C(=NC=N3)S2
InChI
InChI=1S/C7H8N4S/c1-2-8-3-6-5(1)11-7(12-6)9-4-10-11/h4,8H,1-3H2
InChIKey
YDUHPSMTUHAWKP-UHFFFAOYSA-N
Compound name
7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.04697 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05425 133.8
[M+Na]+ 203.03619 145.7
[M-H]- 179.03969 133.8
[M+NH4]+ 198.08079 154.7
[M+K]+ 219.01013 142.2
[M+H-H2O]+ 163.04423 127.5
[M+HCOO]- 225.04517 147.8
[M+CH3COO]- 239.06082 146.9
[M+Na-2H]- 201.02164 137.8
[M]+ 180.04642 134.6
[M]- 180.04752 134.6
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.