CID 3088743

Brn 5978718

Structural Information

Molecular Formula
C11H6N4O2S2
SMILES
C1=CC=C2C(=C1)N=NN2C3=NS(=O)(=O)C4=C3SC=C4
InChI
InChI=1S/C11H6N4O2S2/c16-19(17)9-5-6-18-10(9)11(13-19)15-8-4-2-1-3-7(8)12-14-15/h1-6H
InChIKey
POVKYZPVQIIMDN-UHFFFAOYSA-N
Compound name
3-(benzotriazol-1-yl)thieno[2,3-d][1,2]thiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.99323 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.00051 159.8
[M+Na]+ 312.98245 177.6
[M-H]- 288.98595 166.9
[M+NH4]+ 308.02705 181.7
[M+K]+ 328.95639 173.2
[M+H-H2O]+ 272.99049 156.0
[M+HCOO]- 334.99143 175.3
[M+CH3COO]- 349.00708 174.4
[M+Na-2H]- 310.96790 161.8
[M]+ 289.99268 169.4
[M]- 289.99378 169.4
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.