CID 3067435

2-(4-phenyl-5-(2-propenylthio)-4h-1,2,4-triazol-3-yl)phenol

Structural Information

Molecular Formula
C17H15N3OS
SMILES
C=CCSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3O
InChI
InChI=1S/C17H15N3OS/c1-2-12-22-17-19-18-16(14-10-6-7-11-15(14)21)20(17)13-8-4-3-5-9-13/h2-11,21H,1,12H2
InChIKey
HWVSESSVCJPLRC-UHFFFAOYSA-N
Compound name
2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0936 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10088 171.1
[M+Na]+ 332.08282 181.2
[M-H]- 308.08632 176.5
[M+NH4]+ 327.12742 183.8
[M+K]+ 348.05676 173.7
[M+H-H2O]+ 292.09086 162.0
[M+HCOO]- 354.09180 186.9
[M+CH3COO]- 368.10745 182.0
[M+Na-2H]- 330.06827 171.6
[M]+ 309.09305 173.4
[M]- 309.09415 173.4
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.