CID 53079

Bromobutide

Structural Information

Molecular Formula
C15H22BrNO
SMILES
CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br
InChI
InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)
InChIKey
WZDDLAZXUYIVMU-UHFFFAOYSA-N
Compound name
2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

20915
Patents

311.08847 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09575 169.6
[M+Na]+ 334.07769 177.4
[M-H]- 310.08119 175.1
[M+NH4]+ 329.12229 187.7
[M+K]+ 350.05163 166.3
[M+H-H2O]+ 294.08573 169.0
[M+HCOO]- 356.08667 186.0
[M+CH3COO]- 370.10232 205.4
[M+Na-2H]- 332.06314 174.5
[M]+ 311.08792 187.6
[M]- 311.08902 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe