CID 6914426

114427-39-3

Structural Information

Molecular Formula
C12H13ClN2O5S
SMILES
CCC(=O)N1CC/C(=N/OS(=O)(=O)O)/C2=C1C=C(C=C2)Cl
InChI
InChI=1S/C12H13ClN2O5S/c1-2-12(16)15-6-5-10(14-20-21(17,18)19)9-4-3-8(13)7-11(9)15/h3-4,7H,2,5-6H2,1H3,(H,17,18,19)/b14-10-
InChIKey
OZCCRPYDILREID-UVTDQMKNSA-N
Compound name
[(Z)-(7-chloro-1-propanoyl-2,3-dihydroquinolin-4-ylidene)amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.02338 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03066 167.3
[M+Na]+ 355.01260 175.7
[M-H]- 331.01610 170.6
[M+NH4]+ 350.05720 182.0
[M+K]+ 370.98654 171.7
[M+H-H2O]+ 315.02064 161.9
[M+HCOO]- 377.02158 177.1
[M+CH3COO]- 391.03723 204.4
[M+Na-2H]- 352.99805 171.3
[M]+ 332.02283 172.7
[M]- 332.02393 172.7
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.