CID 134815801

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

Structural Information

Molecular Formula
C30H28ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCN3C=C(N=N3)COCCNC4=C5C=CC(=CC5=NC=C4)Cl
InChI
InChI=1S/C30H28ClN5O3/c31-24-8-11-27-28(13-14-32-29(27)19-24)33-15-17-38-21-25-20-36(35-34-25)16-18-39-26-9-6-23(7-10-26)30(37)12-5-22-3-1-2-4-22/h1,3-14,19-20H,2,15-18,21H2,(H,32,33)/b12-5+
InChIKey
BSEPFFURTLNAMV-LFYBBSHMSA-N
Compound name
(E)-1-[4-[2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethoxymethyl]triazol-1-yl]ethoxy]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

541.18805 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.19533 228.7
[M+Na]+ 564.17727 235.0
[M-H]- 540.18077 237.3
[M+NH4]+ 559.22187 232.3
[M+K]+ 580.15121 226.2
[M+H-H2O]+ 524.18531 214.8
[M+HCOO]- 586.18625 243.1
[M+CH3COO]- 600.20190 234.9
[M+Na-2H]- 562.16272 227.3
[M]+ 541.18750 236.3
[M]- 541.18860 236.3
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.