CID 3830209

2-((4-benzyl-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl)thio)-1-phenylethanone

Structural Information

Molecular Formula
C24H21N3O2S
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)C3=CC=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C24H21N3O2S/c28-22(20-12-6-2-7-13-20)18-30-24-26-25-23(17-29-21-14-8-3-9-15-21)27(24)16-19-10-4-1-5-11-19/h1-15H,16-18H2
InChIKey
LNVYJRPBVSRABM-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.13544 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.14272 199.0
[M+Na]+ 438.12466 206.0
[M-H]- 414.12816 207.7
[M+NH4]+ 433.16926 206.6
[M+K]+ 454.09860 198.6
[M+H-H2O]+ 398.13270 187.4
[M+HCOO]- 460.13364 214.2
[M+CH3COO]- 474.14929 207.5
[M+Na-2H]- 436.11011 198.6
[M]+ 415.13489 202.7
[M]- 415.13599 202.7
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.