CID 217454

Icr 380

Structural Information

Molecular Formula
C15H17ClF3N3
SMILES
C1=CC2=C(C=CN=C2C=C1C(F)(F)F)NCCCNCCCl
InChI
InChI=1S/C15H17ClF3N3/c16-5-9-20-6-1-7-21-13-4-8-22-14-10-11(15(17,18)19)2-3-12(13)14/h2-4,8,10,20H,1,5-7,9H2,(H,21,22)
InChIKey
URKHVAXEPYKYKN-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-N'-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.10632 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11360 172.6
[M+Na]+ 354.09554 180.5
[M-H]- 330.09904 171.1
[M+NH4]+ 349.14014 186.8
[M+K]+ 370.06948 173.2
[M+H-H2O]+ 314.10358 162.6
[M+HCOO]- 376.10452 186.4
[M+CH3COO]- 390.12017 213.0
[M+Na-2H]- 352.08099 178.6
[M]+ 331.10577 171.6
[M]- 331.10687 171.6
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.