CID 3001346

Nsc163582

Structural Information

Molecular Formula
C11H12N6O2S
SMILES
COC1=C(C=C(C=C1)C2=NNC3=NNC(=S)N3N2)OC
InChI
InChI=1S/C11H12N6O2S/c1-18-7-4-3-6(5-8(7)19-2)9-12-13-10-14-15-11(20)17(10)16-9/h3-5H,1-2H3,(H,12,16)(H,13,14)(H,15,20)
InChIKey
MIGPOACJKQUDKS-UHFFFAOYSA-N
Compound name
6-(3,4-dimethoxyphenyl)-5,8-dihydro-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.07425 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08153 166.0
[M+Na]+ 315.06347 177.6
[M-H]- 291.06697 163.3
[M+NH4]+ 310.10807 175.3
[M+K]+ 331.03741 169.9
[M+H-H2O]+ 275.07151 157.9
[M+HCOO]- 337.07245 174.0
[M+CH3COO]- 351.08810 175.0
[M+Na-2H]- 313.04892 167.4
[M]+ 292.07370 166.1
[M]- 292.07480 166.1
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.