CID 3114900

2-((3-(1,3-dioxo-1h-benz(de)isoquinolin-2(3h)-yl)propyl)thio)benzoic acid

Structural Information

Molecular Formula
C22H17NO4S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
InChI
InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)
InChIKey
GMVZUCHUOYUMLL-UHFFFAOYSA-N
Compound name
2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

391.08783 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.09511 190.3
[M+Na]+ 414.07705 197.7
[M-H]- 390.08055 194.8
[M+NH4]+ 409.12165 202.0
[M+K]+ 430.05099 191.3
[M+H-H2O]+ 374.08509 181.4
[M+HCOO]- 436.08603 200.9
[M+CH3COO]- 450.10168 199.0
[M+Na-2H]- 412.06250 192.3
[M]+ 391.08728 194.5
[M]- 391.08838 194.5
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