CID 99445

4-quinolinol, 3-chloro-2-trichloromethyl-, methylcarbamate

Structural Information

Molecular Formula
C12H8Cl4N2O2
SMILES
CNC(=O)OC1=C(C(=NC2=CC=CC=C21)C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C12H8Cl4N2O2/c1-17-11(19)20-9-6-4-2-3-5-7(6)18-10(8(9)13)12(14,15)16/h2-5H,1H3,(H,17,19)
InChIKey
LSZWFTSRRVKZLC-UHFFFAOYSA-N
Compound name
[3-chloro-2-(trichloromethyl)quinolin-4-yl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.934 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.94128 170.1
[M+Na]+ 374.92322 180.2
[M-H]- 350.92672 170.5
[M+NH4]+ 369.96782 184.2
[M+K]+ 390.89716 174.6
[M+H-H2O]+ 334.93126 165.9
[M+HCOO]- 396.93220 170.6
[M+CH3COO]- 410.94785 209.7
[M+Na-2H]- 372.90867 173.9
[M]+ 351.93345 174.1
[M]- 351.93455 174.1
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.