CID 135554561

P-(di(2-chloroethyl)amino)benzylideneferrocenylamine

Structural Information

Molecular Formula
C16H18Cl2N2
SMILES
C1C=CC(=C1)N=CC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C16H18Cl2N2/c17-9-11-20(12-10-18)16-7-5-14(6-8-16)13-19-15-3-1-2-4-15/h1,3-8,13H,2,9-12H2
InChIKey
ZYNJFYHMVMPTCY-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-4-(cyclopenta-1,4-dien-1-yliminomethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.08472 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.091996 175.6
[M+Na]+ 331.073938 182.6
[M-H]- 307.077444 183.3
[M+NH4]+ 326.118543 193.9
[M+K]+ 347.047878 176.3
[M+H-H2O]+ 291.081980 168.0
[M+HCOO]- 353.082921 194.2
[M+CH3COO]- 367.098571 211.2
[M+Na-2H]- 329.059386 177.8
[M]+ 308.08417142 180.7
[M]- 308.08526858 180.7
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.