CID 20113217

2-bromo-3-methyl-n-[2-(trifluoromethyl)phenyl]butanamide

Structural Information

Molecular Formula
C12H13BrF3NO
SMILES
CC(C)C(C(=O)NC1=CC=CC=C1C(F)(F)F)Br
InChI
InChI=1S/C12H13BrF3NO/c1-7(2)10(13)11(18)17-9-6-4-3-5-8(9)12(14,15)16/h3-7,10H,1-2H3,(H,17,18)
InChIKey
WPRMQAGAUOGBHD-UHFFFAOYSA-N
Compound name
2-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.01328 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02056 167.8
[M+Na]+ 346.00250 177.1
[M-H]- 322.00600 169.9
[M+NH4]+ 341.04710 185.2
[M+K]+ 361.97644 165.4
[M+H-H2O]+ 306.01054 164.5
[M+HCOO]- 368.01148 182.6
[M+CH3COO]- 382.02713 206.1
[M+Na-2H]- 343.98795 169.6
[M]+ 323.01273 181.4
[M]- 323.01383 181.4
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.