CID 14630624

5-(2-(diethylamino)acetamido)-3-methyl-isothiazole

Structural Information

Molecular Formula
C21H21O9
SMILES
CC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1
InChIKey
RFOBAKWGJRIIMU-UHFFFAOYSA-O
Compound name
2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.11856 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.12584 195.5
[M+Na]+ 440.10778 210.3
[M+NH4]+ 435.15238 200.8
[M+K]+ 456.08172 208.1
[M-H]- 416.11128 202.5
[M+Na-2H]- 438.09323 198.5
[M]+ 417.11801 199.8
[M]- 417.11911 199.8
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.