CID 6914424

114427-32-6

Structural Information

Molecular Formula
C14H17ClN2O5S
SMILES
CC(C)(C)C(=O)N1CC/C(=N/OS(=O)(=O)O)/C2=C1C=CC=C2Cl
InChI
InChI=1S/C14H17ClN2O5S/c1-14(2,3)13(18)17-8-7-10(16-22-23(19,20)21)12-9(15)5-4-6-11(12)17/h4-6H,7-8H2,1-3H3,(H,19,20,21)/b16-10-
InChIKey
ZUNXFMINBQENAU-YBEGLDIGSA-N
Compound name
[(Z)-[5-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.05466 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.061936 177.0
[M+Na]+ 383.043878 184.7
[M-H]- 359.047384 180.2
[M+NH4]+ 378.088483 190.7
[M+K]+ 399.017818 181.1
[M+H-H2O]+ 343.051920 171.8
[M+HCOO]- 405.052861 184.5
[M+CH3COO]- 419.068511 210.1
[M+Na-2H]- 381.029326 181.3
[M]+ 360.05411142 182.5
[M]- 360.05520858 182.5
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.