CID 28083

16793-70-7

Structural Information

Molecular Formula
C21H27BrClNO
SMILES
CC1=CC(=C(C=C1)C(C)C)OCCN(CCCl)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C21H27BrClNO/c1-16(2)20-9-4-17(3)14-21(20)25-13-12-24(11-10-23)15-18-5-7-19(22)8-6-18/h4-9,14,16H,10-13,15H2,1-3H3
InChIKey
MLBSSAIJROHWQR-UHFFFAOYSA-N
Compound name
N-[(4-bromophenyl)methyl]-N-(2-chloroethyl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.09644 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.10372 195.7
[M+Na]+ 446.08566 204.7
[M-H]- 422.08916 205.0
[M+NH4]+ 441.13026 211.1
[M+K]+ 462.05960 191.1
[M+H-H2O]+ 406.09370 193.4
[M+HCOO]- 468.09464 211.3
[M+CH3COO]- 482.11029 228.1
[M+Na-2H]- 444.07111 196.5
[M]+ 423.09589 220.0
[M]- 423.09699 220.0
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.