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 182.5
[M+Na]+ 361.08450 188.2
[M-H]- 337.08800 188.9
[M+NH4]+ 356.12910 198.8
[M+K]+ 377.05844 182.0
[M+H-H2O]+ 321.09254 175.2
[M+HCOO]- 383.09348 198.7
[M+CH3COO]- 397.10913 214.4
[M+Na-2H]- 359.06995 182.8
[M]+ 338.09473 187.0
[M]- 338.09583 187.0
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.