CID 3071024

Quinoline, 2-((5-methyl-4h-1,2,4-triazol-3-yl)thio)-, hydrochloride

Structural Information

Molecular Formula
C12H10N4S
SMILES
CC1=NC(=NN1)SC2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C12H10N4S/c1-8-13-12(16-15-8)17-11-7-6-9-4-2-3-5-10(9)14-11/h2-7H,1H3,(H,13,15,16)
InChIKey
KPXHCUIYZJATIF-UHFFFAOYSA-N
Compound name
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.06262 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.069896 150.8
[M+Na]+ 265.051838 163.4
[M-H]- 241.055344 153.2
[M+NH4]+ 260.096443 166.3
[M+K]+ 281.025778 156.7
[M+H-H2O]+ 225.059880 142.7
[M+HCOO]- 287.060821 166.5
[M+CH3COO]- 301.076471 163.2
[M+Na-2H]- 263.037286 156.0
[M]+ 242.06207142 153.7
[M]- 242.06316858 153.7
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.