CID 3001004

Nsc163581

Structural Information

Molecular Formula
C11H12N6O2S
SMILES
CCOC1=C(C=CC(=C1)C2=NNC3=NNC(=S)N3N2)O
InChI
InChI=1S/C11H12N6O2S/c1-2-19-8-5-6(3-4-7(8)18)9-12-13-10-14-15-11(20)17(10)16-9/h3-5,18H,2H2,1H3,(H,12,16)(H,13,14)(H,15,20)
InChIKey
SQKFKNHVHICCHR-UHFFFAOYSA-N
Compound name
6-(3-ethoxy-4-hydroxyphenyl)-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 177.1
[M-H]- 291.06697 162.0
[M+NH4]+ 310.10807 174.7
[M+K]+ 331.03741 168.6
[M+H-H2O]+ 275.07151 158.3
[M+HCOO]- 337.07245 172.6
[M+CH3COO]- 351.08810 174.3
[M+Na-2H]- 313.04892 167.1
[M]+ 292.07370 164.4
[M]- 292.07480 164.4
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.