CID 508421

Schembl6280419

Structural Information

Molecular Formula
C18H22BrNO2
SMILES
C1CCC(CC1)C2=CC3=C(C=C2)N(C(=O)C3=O)CCCCBr
InChI
InChI=1S/C18H22BrNO2/c19-10-4-5-11-20-16-9-8-14(13-6-2-1-3-7-13)12-15(16)17(21)18(20)22/h8-9,12-13H,1-7,10-11H2
InChIKey
JPONAGGTSYTWGV-UHFFFAOYSA-N
Compound name
1-(4-bromobutyl)-5-cyclohexylindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

363.0834 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09068 182.9
[M+Na]+ 386.07262 191.9
[M-H]- 362.07612 190.5
[M+NH4]+ 381.11722 200.7
[M+K]+ 402.04656 179.3
[M+H-H2O]+ 346.08066 181.5
[M+HCOO]- 408.08160 197.9
[M+CH3COO]- 422.09725 211.0
[M+Na-2H]- 384.05807 183.1
[M]+ 363.08285 199.3
[M]- 363.08395 199.3
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.