CID 56841802

3-(((7-chloroquinolin-4-yl)amino)methyl)-4-((dimethylamino)methyl)cyclopenta-1,3-dien-1-ide cyclopenta-1,3-dien-1-ide iron(ii)

Structural Information

Molecular Formula
C18H20ClN3
SMILES
CN(C)CC1=C(C=CC1)CNC2=C3C=CC(=CC3=NC=C2)Cl
InChI
InChI=1S/C18H20ClN3/c1-22(2)12-14-5-3-4-13(14)11-21-17-8-9-20-18-10-15(19)6-7-16(17)18/h3-4,6-10H,5,11-12H2,1-2H3,(H,20,21)
InChIKey
USIOEWVCVCRUSI-UHFFFAOYSA-N
Compound name
7-chloro-N-[[2-[(dimethylamino)methyl]cyclopenta-1,4-dien-1-yl]methyl]quinolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

313.13458 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14186 175.2
[M+Na]+ 336.12380 183.3
[M-H]- 312.12730 182.6
[M+NH4]+ 331.16840 192.4
[M+K]+ 352.09774 177.2
[M+H-H2O]+ 296.13184 166.6
[M+HCOO]- 358.13278 195.3
[M+CH3COO]- 372.14843 186.7
[M+Na-2H]- 334.10925 178.8
[M]+ 313.13403 179.0
[M]- 313.13513 179.0
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.