CID 5838541

1-(3,5-bis((dimethylamino)methyl)-4-hydroxyphenyl)-3-(4-(hydroxy(oxido)amino)phenyl)-2-propen-1-one hydrochloride

Structural Information

Molecular Formula
C21H25N3O4
SMILES
CN(C)CC1=CC(=CC(=C1O)CN(C)C)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C21H25N3O4/c1-22(2)13-17-11-16(12-18(21(17)26)14-23(3)4)20(25)10-7-15-5-8-19(9-6-15)24(27)28/h5-12,26H,13-14H2,1-4H3/b10-7+
InChIKey
NICZJVOJUZVFBT-JXMROGBWSA-N
Compound name
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1845 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19178 192.8
[M+Na]+ 406.17372 196.3
[M-H]- 382.17722 200.4
[M+NH4]+ 401.21832 203.4
[M+K]+ 422.14766 189.9
[M+H-H2O]+ 366.18176 187.9
[M+HCOO]- 428.18270 216.8
[M+CH3COO]- 442.19835 225.3
[M+Na-2H]- 404.15917 193.4
[M]+ 383.18395 194.3
[M]- 383.18505 194.3
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.