CID 5275534

Chembl150305

Structural Information

Molecular Formula
C17H14BrClN2O3S
SMILES
CC1=CC(=CC2=C1N=C(C=C2COS(=O)(=O)N)C3=CC=C(C=C3)Br)Cl
InChI
InChI=1S/C17H14BrClN2O3S/c1-10-6-14(19)8-15-12(9-24-25(20,22)23)7-16(21-17(10)15)11-2-4-13(18)5-3-11/h2-8H,9H2,1H3,(H2,20,22,23)
InChIKey
DRDAWQHWJPWHAN-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methyl sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

439.9597 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.96698 180.8
[M+Na]+ 462.94892 194.7
[M-H]- 438.95242 189.8
[M+NH4]+ 457.99352 195.4
[M+K]+ 478.92286 180.2
[M+H-H2O]+ 422.95696 180.0
[M+HCOO]- 484.95790 190.8
[M+CH3COO]- 498.97355 221.7
[M+Na-2H]- 460.93437 186.4
[M]+ 439.95915 205.4
[M]- 439.96025 205.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe