CID 16204505

Ft9y34w9ul

Structural Information

Molecular Formula
C20H19N3O5S
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3S(=O)(=O)O
InChI
InChI=1S/C20H19N3O5S/c1-3-22(4-2)14-10-9-13-11-15(20(24)28-18(13)12-14)19-21-16-7-5-6-8-17(16)23(19)29(25,26)27/h5-12H,3-4H2,1-2H3,(H,25,26,27)
InChIKey
SAIBMELRJGTEPJ-UHFFFAOYSA-N
Compound name
2-[7-(diethylamino)-2-oxochromen-3-yl]benzimidazole-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

413.10455 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11183 196.1
[M+Na]+ 436.09377 207.3
[M-H]- 412.09727 204.3
[M+NH4]+ 431.13837 206.9
[M+K]+ 452.06771 203.8
[M+H-H2O]+ 396.10181 188.2
[M+HCOO]- 458.10275 211.5
[M+CH3COO]- 472.11840 225.0
[M+Na-2H]- 434.07922 201.1
[M]+ 413.10400 206.0
[M]- 413.10510 206.0
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.