CID 102614020

4-chloro-3-nitro-8-(2,2,2-trifluoroethoxy)quinoline

Structural Information

Molecular Formula
C11H6ClF3N2O3
SMILES
C1=CC2=C(C(=CN=C2C(=C1)OCC(F)(F)F)[N+](=O)[O-])Cl
InChI
InChI=1S/C11H6ClF3N2O3/c12-9-6-2-1-3-8(20-5-11(13,14)15)10(6)16-4-7(9)17(18)19/h1-4H,5H2
InChIKey
KLIGYWONQCZRGU-UHFFFAOYSA-N
Compound name
4-chloro-3-nitro-8-(2,2,2-trifluoroethoxy)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0019 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.00918 157.5
[M+Na]+ 328.99112 167.6
[M-H]- 304.99462 157.2
[M+NH4]+ 324.03572 172.4
[M+K]+ 344.96506 158.8
[M+H-H2O]+ 288.99916 153.5
[M+HCOO]- 351.00010 171.9
[M+CH3COO]- 365.01575 195.9
[M+Na-2H]- 326.97657 166.0
[M]+ 306.00135 157.0
[M]- 306.00245 157.0
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.