CID 135416505

3-(1,3-benzothiazol-2-yl)-8-{[bis(2-hydroxyethyl)amino]methyl}-7-hydroxy-2h-chromen-2-one

Structural Information

Molecular Formula
C21H20N2O5S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC4=C(C(=C(C=C4)O)CN(CCO)CCO)OC3=O
InChI
InChI=1S/C21H20N2O5S/c24-9-7-23(8-10-25)12-15-17(26)6-5-13-11-14(21(27)28-19(13)15)20-22-16-3-1-2-4-18(16)29-20/h1-6,11,24-26H,7-10,12H2
InChIKey
JPUPOZFSPRTBRC-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

412.10928 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11656 193.0
[M+Na]+ 435.09850 202.1
[M-H]- 411.10200 199.4
[M+NH4]+ 430.14310 203.9
[M+K]+ 451.07244 197.7
[M+H-H2O]+ 395.10654 185.5
[M+HCOO]- 457.10748 207.8
[M+CH3COO]- 471.12313 202.8
[M+Na-2H]- 433.08395 196.2
[M]+ 412.10873 201.4
[M]- 412.10983 201.4
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