CID 3001347

Nsc163584

Structural Information

Molecular Formula
C10H10N6S
SMILES
CC1=CC=C(C=C1)C2=NNC3=NNC(=S)N3N2
InChI
InChI=1S/C10H10N6S/c1-6-2-4-7(5-3-6)8-11-12-9-13-14-10(17)16(9)15-8/h2-5H,1H3,(H,11,15)(H,12,13)(H,14,17)
InChIKey
AGOZDTSLTHGXFQ-UHFFFAOYSA-N
Compound name
6-(4-methylphenyl)-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

246.06877 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07605 155.3
[M+Na]+ 269.05799 167.2
[M-H]- 245.06149 152.4
[M+NH4]+ 264.10259 166.5
[M+K]+ 285.03193 158.5
[M+H-H2O]+ 229.06603 147.3
[M+HCOO]- 291.06697 163.3
[M+CH3COO]- 305.08262 164.8
[M+Na-2H]- 267.04344 157.6
[M]+ 246.06822 152.0
[M]- 246.06932 152.0
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.