CID 700904

35359-27-4

Structural Information

Molecular Formula
C11H9N3S
SMILES
CC1=CC2=NNC(=S)N2C3=CC=CC=C13
InChI
InChI=1S/C11H9N3S/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)
InChIKey
VSUPYSJUZGXREB-UHFFFAOYSA-N
Compound name
5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

215.05171 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.05899 143.3
[M+Na]+ 238.04093 157.4
[M-H]- 214.04443 145.2
[M+NH4]+ 233.08553 162.9
[M+K]+ 254.01487 150.8
[M+H-H2O]+ 198.04897 137.1
[M+HCOO]- 260.04991 159.2
[M+CH3COO]- 274.06556 156.9
[M+Na-2H]- 236.02638 149.1
[M]+ 215.05116 146.7
[M]- 215.05226 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe