CID 5924933

Nsc689967

Structural Information

Molecular Formula
C21H25BrN2O2
SMILES
CN(C)CC1=CC(=CC(=C1O)CN(C)C)/C=C/C(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C21H25BrN2O2/c1-23(2)13-17-11-15(12-18(21(17)26)14-24(3)4)5-10-20(25)16-6-8-19(22)9-7-16/h5-12,26H,13-14H2,1-4H3/b10-5+
InChIKey
KHLXXSIJHPFZPM-BJMVGYQFSA-N
Compound name
(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.10995 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11723 193.7
[M+Na]+ 439.09917 201.4
[M-H]- 415.10267 203.3
[M+NH4]+ 434.14377 207.9
[M+K]+ 455.07311 189.7
[M+H-H2O]+ 399.10721 189.9
[M+HCOO]- 461.10815 213.9
[M+CH3COO]- 475.12380 231.5
[M+Na-2H]- 437.08462 193.4
[M]+ 416.10940 214.6
[M]- 416.11050 214.6
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.