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
2
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 237.2
[M+Na]+ 610.26152 243.0
[M-H]- 586.26502 245.0
[M+NH4]+ 605.30612 243.4
[M+K]+ 626.23546 232.2
[M+H-H2O]+ 570.26956 235.1
[M+HCOO]- 632.27050 241.4
[M+CH3COO]- 646.28615 254.2
[M+Na-2H]- 608.24697 232.1
[M]+ 587.27175 257.3
[M]- 587.27285 257.3
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.