CID 2060048

723314-31-6

Structural Information

Molecular Formula
C27H29N3O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC4=CC(=CC=C4)OC
InChI
InChI=1S/C27H29N3O2S/c1-27(2,3)21-11-9-20(10-12-21)25-28-29-26(30(25)22-13-15-23(31-4)16-14-22)33-18-19-7-6-8-24(17-19)32-5/h6-17H,18H2,1-5H3
InChIKey
UNYDSNAJSBUYRS-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.19806 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.20534 216.0
[M+Na]+ 482.18728 224.5
[M-H]- 458.19078 225.6
[M+NH4]+ 477.23188 223.0
[M+K]+ 498.16122 217.2
[M+H-H2O]+ 442.19532 204.7
[M+HCOO]- 504.19626 229.3
[M+CH3COO]- 518.21191 224.3
[M+Na-2H]- 480.17273 213.9
[M]+ 459.19751 222.6
[M]- 459.19861 222.6
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.