CID 3031066

1049718-72-0

Structural Information

Molecular Formula
C13H18ClNO
SMILES
CC(C(=O)C1=CC=C(C=C1)Cl)NC(C)(C)C
InChI
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
InChIKey
IELBAACIVCODPI-UHFFFAOYSA-N
Compound name
2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

239.1077 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.11498 155.5
[M+Na]+ 262.09692 167.2
[M+NH4]+ 257.14152 163.6
[M+K]+ 278.07086 161.1
[M-H]- 238.10042 157.3
[M+Na-2H]- 260.08237 161.4
[M]+ 239.10715 158.0
[M]- 239.10825 158.0
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