CID 11103887

Dtxsid201033517

Structural Information

Molecular Formula
C31H46BrN3O3
SMILES
CC1CC(C(C(C1)C(C)(C)C)OC(=O)C(C2=NC(=NN2C(=O)C)C3=CC=C(C=C3)C(C)(C)C)Br)C(C)(C)C
InChI
InChI=1S/C31H46BrN3O3/c1-18-16-22(30(6,7)8)25(23(17-18)31(9,10)11)38-28(37)24(32)27-33-26(34-35(27)19(2)36)20-12-14-21(15-13-20)29(3,4)5/h12-15,18,22-25H,16-17H2,1-11H3
InChIKey
DPRAYIQVRJDQII-UHFFFAOYSA-N
Compound name
(2,6-ditert-butyl-4-methylcyclohexyl) 2-[2-acetyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]-2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.2723 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.27958 233.4
[M+Na]+ 610.26152 232.6
[M+NH4]+ 605.30612 232.9
[M+K]+ 626.23546 236.6
[M-H]- 586.26502 232.3
[M+Na-2H]- 608.24697 232.2
[M]+ 587.27175 231.7
[M]- 587.27285 231.7
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.