CID 6338015

Alilusem

Structural Information

Molecular Formula
C17H15ClN2O5S
SMILES
CC1=CC=CC=C1C(=O)N2CC/C(=N\OS(=O)(=O)O)/C3=C2C=C(C=C3)Cl
InChI
InChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20/h2-7,10H,8-9H2,1H3,(H,22,23,24)/b19-15+
InChIKey
QQCSUWGQBREWRO-XDJHFCHBSA-N
Compound name
[(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

76
Patents

394.03903 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.04631 184.9
[M+Na]+ 417.02825 193.2
[M-H]- 393.03175 191.2
[M+NH4]+ 412.07285 196.7
[M+K]+ 433.00219 188.1
[M+H-H2O]+ 377.03629 177.7
[M+HCOO]- 439.03723 194.4
[M+CH3COO]- 453.05288 216.7
[M+Na-2H]- 415.01370 188.4
[M]+ 394.03848 190.0
[M]- 394.03958 190.0
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