CID 6444961

31432-70-9

Structural Information

Molecular Formula
C20H18ClN3O4
SMILES
C1=CC2=C(C=C(N=C2C=C1Cl)/C=C/C=C/C3=CC=C(O3)[N+](=O)[O-])NCCCO
InChI
InChI=1S/C20H18ClN3O4/c21-14-6-8-17-18(22-10-3-11-25)13-15(23-19(17)12-14)4-1-2-5-16-7-9-20(28-16)24(26)27/h1-2,4-9,12-13,25H,3,10-11H2,(H,22,23)/b4-1+,5-2+
InChIKey
DKDOBYFPWRKUBS-GRSRPBPQSA-N
Compound name
3-[[7-chloro-2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinolin-4-yl]amino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.09857 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10585 196.3
[M+Na]+ 422.08779 203.3
[M-H]- 398.09129 201.9
[M+NH4]+ 417.13239 206.4
[M+K]+ 438.06173 192.5
[M+H-H2O]+ 382.09583 192.3
[M+HCOO]- 444.09677 214.5
[M+CH3COO]- 458.11242 213.3
[M+Na-2H]- 420.07324 201.4
[M]+ 399.09802 200.4
[M]- 399.09912 200.4
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.