CID 134815696

Ferrous; (e)-1-[4-[3-[4-[2-[(7-chloro-4-quinolyl)amino]ethoxymethyl]triazol-1-yl]propoxy]phenyl]-3-cyclopenta-1,4-dien-1-yl-prop-2-en-1-one; cyclopenta-1,3-diene

Structural Information

Molecular Formula
C31H30ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCN3C=C(N=N3)COCCNC4=C5C=CC(=CC5=NC=C4)Cl
InChI
InChI=1S/C31H30ClN5O3/c32-25-9-12-28-29(14-15-33-30(28)20-25)34-16-19-39-22-26-21-37(36-35-26)17-3-18-40-27-10-7-24(8-11-27)31(38)13-6-23-4-1-2-5-23/h1,4-15,20-21H,2-3,16-19,22H2,(H,33,34)/b13-6+
InChIKey
DFSPWPNLJAUDRL-AWNIVKPZSA-N
Compound name
(E)-1-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethoxymethyl]triazol-1-yl]propoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.20374 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.21102 232.7
[M+Na]+ 578.19296 238.6
[M-H]- 554.19646 241.1
[M+NH4]+ 573.23756 235.7
[M+K]+ 594.16690 229.6
[M+H-H2O]+ 538.20100 218.6
[M+HCOO]- 600.20194 246.8
[M+CH3COO]- 614.21759 238.5
[M+Na-2H]- 576.17841 230.9
[M]+ 555.20319 240.6
[M]- 555.20429 240.6
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.