CID 3063826

101684-61-1

Structural Information

Molecular Formula
C27H33Cl2NO4
SMILES
CCOC1=CC=C(C=C1)C(=O)C(CC(=C)C(=O)C2=CC=C(C=C2)OCC)CN(CCCl)CCCl
InChI
InChI=1S/C27H33Cl2NO4/c1-4-33-24-10-6-21(7-11-24)26(31)20(3)18-23(19-30(16-14-28)17-15-29)27(32)22-8-12-25(13-9-22)34-5-2/h6-13,23H,3-5,14-19H2,1-2H3
InChIKey
GAFNRQALKYWKKG-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)aminomethyl]-1,5-bis(4-ethoxyphenyl)-4-methylidenepentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.17865 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.18593 221.0
[M+Na]+ 528.16787 223.8
[M-H]- 504.17137 226.7
[M+NH4]+ 523.21247 228.9
[M+K]+ 544.14181 218.1
[M+H-H2O]+ 488.17591 212.8
[M+HCOO]- 550.17685 230.7
[M+CH3COO]- 564.19250 246.8
[M+Na-2H]- 526.15332 215.2
[M]+ 505.17810 231.2
[M]- 505.17920 231.2
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.