CID 254568

7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaene

Structural Information

Molecular Formula
C8H5N3S
SMILES
C1=CC=C2C(=C1)N3C=NN=C3S2
InChI
InChI=1S/C8H5N3S/c1-2-4-7-6(3-1)11-5-9-10-8(11)12-7/h1-5H
InChIKey
BGFURDBGMRKOTL-UHFFFAOYSA-N
Compound name
[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

44
Patents

175.02042 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.02770 130.5
[M+Na]+ 198.00964 145.6
[M-H]- 174.01314 134.4
[M+NH4]+ 193.05424 154.0
[M+K]+ 213.98358 142.0
[M+H-H2O]+ 158.01768 124.7
[M+HCOO]- 220.01862 151.2
[M+CH3COO]- 234.03427 146.3
[M+Na-2H]- 195.99509 137.5
[M]+ 175.01987 137.1
[M]- 175.02097 137.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe