CID 445987

(4-bromophenyl)[4-({(2e)-4-[cyclopropyl(methyl)amino]but-2-enyl}oxy)phenyl]methanone

Structural Information

Molecular Formula
C21H22BrNO2
SMILES
CN(C/C=C/COC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Br)C3CC3
InChI
InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
InChIKey
JAZMZJDLZUDIDG-NSCUHMNNSA-N
Compound name
(4-bromophenyl)-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

399.0834 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.09068 185.8
[M+Na]+ 422.07262 195.1
[M-H]- 398.07612 198.3
[M+NH4]+ 417.11722 196.3
[M+K]+ 438.04656 182.8
[M+H-H2O]+ 382.08066 182.8
[M+HCOO]- 444.08160 207.1
[M+CH3COO]- 458.09725 223.6
[M+Na-2H]- 420.05807 188.4
[M]+ 399.08285 207.6
[M]- 399.08395 207.6
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