CID 5639053

308297-85-0

Structural Information

Molecular Formula
C24H24N2O3S
SMILES
CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN3CCCCCC3)C4=NC5=CC=CC=C5S4
InChI
InChI=1S/C24H24N2O3S/c1-15-21(24-25-18-8-4-5-9-20(18)30-24)22(28)16-10-11-19(27)17(23(16)29-15)14-26-12-6-2-3-7-13-26/h4-5,8-11,27H,2-3,6-7,12-14H2,1H3
InChIKey
DPTXOIFVCFTEAY-UHFFFAOYSA-N
Compound name
8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

420.15076 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15804 203.8
[M+Na]+ 443.13998 212.1
[M-H]- 419.14348 213.6
[M+NH4]+ 438.18458 213.3
[M+K]+ 459.11392 210.3
[M+H-H2O]+ 403.14802 195.9
[M+HCOO]- 465.14896 214.4
[M+CH3COO]- 479.16461 212.3
[M+Na-2H]- 441.12543 202.7
[M]+ 420.15021 204.0
[M]- 420.15131 204.0
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

patents stripe