CID 135459496

Nsc163580

Structural Information

Molecular Formula
C13H10N6OS
SMILES
C1=CC=C2C(=C1)C=CC(=C2C3=NNC4=NNC(=S)N4N3)O
InChI
InChI=1S/C13H10N6OS/c20-9-6-5-7-3-1-2-4-8(7)10(9)11-14-15-12-16-17-13(21)19(12)18-11/h1-6,20H,(H,14,18)(H,15,16)(H,17,21)
InChIKey
AQGNTLGJCRWDOM-UHFFFAOYSA-N
Compound name
6-(2-hydroxynaphthalen-1-yl)-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

298.0637 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07098 165.9
[M+Na]+ 321.05292 179.0
[M-H]- 297.05642 163.3
[M+NH4]+ 316.09752 175.4
[M+K]+ 337.02686 168.6
[M+H-H2O]+ 281.06096 158.4
[M+HCOO]- 343.06190 173.0
[M+CH3COO]- 357.07755 174.8
[M+Na-2H]- 319.03837 170.2
[M]+ 298.06315 164.2
[M]- 298.06425 164.2
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.