CID 5920842

Nsc681131

Structural Information

Molecular Formula
C21H25ClN2O2
SMILES
CN(C)CC1=CC(=CC(=C1O)CN(C)C)C(=O)/C=C/C2=CC(=CC=C2)Cl
InChI
InChI=1S/C21H25ClN2O2/c1-23(2)13-17-11-16(12-18(21(17)26)14-24(3)4)20(25)9-8-15-6-5-7-19(22)10-15/h5-12,26H,13-14H2,1-4H3/b9-8+
InChIKey
UJJOHVTVDSYXAP-CMDGGOBGSA-N
Compound name
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3-chlorophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.16046 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16774 191.2
[M+Na]+ 395.14968 197.6
[M-H]- 371.15318 199.1
[M+NH4]+ 390.19428 204.6
[M+K]+ 411.12362 192.8
[M+H-H2O]+ 355.15772 183.2
[M+HCOO]- 417.15866 210.0
[M+CH3COO]- 431.17431 228.1
[M+Na-2H]- 393.13513 189.7
[M]+ 372.15991 196.7
[M]- 372.16101 196.7
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.