CID 23005

Benzoin, deoxy-alpha-(bis(2-hydroxyethyl))amino-

Structural Information

Molecular Formula
C18H20ClNO3
SMILES
C1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)Cl)N(CCO)CCO
InChI
InChI=1S/C18H20ClNO3/c19-16-8-6-15(7-9-16)18(23)17(14-4-2-1-3-5-14)20(10-12-21)11-13-22/h1-9,17,21-22H,10-13H2
InChIKey
VPXROAJLHFFDEF-UHFFFAOYSA-N
Compound name
2-[bis(2-hydroxyethyl)amino]-1-(4-chlorophenyl)-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.11316 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12044 176.9
[M+Na]+ 356.10238 181.4
[M-H]- 332.10588 181.5
[M+NH4]+ 351.14698 189.9
[M+K]+ 372.07632 176.6
[M+H-H2O]+ 316.11042 169.6
[M+HCOO]- 378.11136 192.8
[M+CH3COO]- 392.12701 209.1
[M+Na-2H]- 354.08783 178.1
[M]+ 333.11261 179.3
[M]- 333.11371 179.3
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.