CID 3021732

2-((bis(2-chloroethyl)amino)methyl)-1,5-diphenyl-4-methylene-1,5-pentanedione hydrochloride

Structural Information

Molecular Formula
C23H25Cl2NO2
SMILES
C=C(CC(CN(CCCl)CCCl)C(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C23H25Cl2NO2/c1-18(22(27)19-8-4-2-5-9-19)16-21(17-26(14-12-24)15-13-25)23(28)20-10-6-3-7-11-20/h2-11,21H,1,12-17H2
InChIKey
BYHSINFELGAWMW-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-diphenylpentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.12622 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13350 199.6
[M+Na]+ 440.11544 202.5
[M-H]- 416.11894 205.1
[M+NH4]+ 435.16004 210.5
[M+K]+ 456.08938 195.9
[M+H-H2O]+ 400.12348 191.8
[M+HCOO]- 462.12442 210.0
[M+CH3COO]- 476.14007 229.3
[M+Na-2H]- 438.10089 196.7
[M]+ 417.12567 204.7
[M]- 417.12677 204.7
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.