CID 135554559

(((4-(bis(2-chloroethyl)amino)phenyl)acetyl)amino)ferrocene

Structural Information

Molecular Formula
C17H20Cl2N2O
SMILES
C1C=CC(=C1)NC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C17H20Cl2N2O/c18-9-11-21(12-10-19)16-7-5-14(6-8-16)13-17(22)20-15-3-1-2-4-15/h1,3-8H,2,9-13H2,(H,20,22)
InChIKey
BOMRSLQFJGFDIQ-UHFFFAOYSA-N
Compound name
2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.09528 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10256 179.8
[M+Na]+ 361.08450 191.6
[M+NH4]+ 356.12910 188.1
[M+K]+ 377.05844 184.4
[M-H]- 337.08800 184.4
[M+Na-2H]- 359.06995 187.0
[M]+ 338.09473 183.2
[M]- 338.09583 183.2
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.