CID 135554560

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

Structural Information

Molecular Formula
C16H20Cl2N2
SMILES
C1C=CC(=C1)NCC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C16H20Cl2N2/c17-9-11-20(12-10-18)16-7-5-14(6-8-16)13-19-15-3-1-2-4-15/h1,3-8,19H,2,9-13H2
InChIKey
XUVUFSCDZBWDKI-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-4-[(cyclopenta-1,4-dien-1-ylamino)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.10034 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10762 175.4
[M+Na]+ 333.08956 181.6
[M-H]- 309.09306 181.7
[M+NH4]+ 328.13416 192.9
[M+K]+ 349.06350 175.0
[M+H-H2O]+ 293.09760 168.1
[M+HCOO]- 355.09854 192.4
[M+CH3COO]- 369.11419 210.1
[M+Na-2H]- 331.07501 177.4
[M]+ 310.09979 179.4
[M]- 310.10089 179.4
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.