CID 3067446

81518-46-9

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CCCSC1=NN=C(N1C2=CC=CC=C2C)C3=CC=CC=C3O
InChI
InChI=1S/C18H19N3OS/c1-3-12-23-18-20-19-17(14-9-5-7-11-16(14)22)21(18)15-10-6-4-8-13(15)2/h4-11,22H,3,12H2,1-2H3
InChIKey
JEDRHTBAXYGKCY-UHFFFAOYSA-N
Compound name
2-[4-(2-methylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12488 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.132156 176.2
[M+Na]+ 348.114098 186.4
[M-H]- 324.117604 181.8
[M+NH4]+ 343.158703 188.6
[M+K]+ 364.088038 179.3
[M+H-H2O]+ 308.122140 167.1
[M+HCOO]- 370.123081 191.4
[M+CH3COO]- 384.138731 186.9
[M+Na-2H]- 346.099546 175.5
[M]+ 325.12433142 179.9
[M]- 325.12542858 179.9
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.