CID 174905

Coumarin 527

Structural Information

Molecular Formula
C21H20N2O2S
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C3=NC4=CC=CC=C4S3)C
InChI
InChI=1S/C21H20N2O2S/c1-4-23(5-2)14-10-11-15-13(3)19(21(24)25-17(15)12-14)20-22-16-8-6-7-9-18(16)26-20/h6-12H,4-5H2,1-3H3
InChIKey
JSMSNRWNQKNTOW-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

364.12454 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13182 184.7
[M+Na]+ 387.11376 201.6
[M+NH4]+ 382.15836 194.2
[M+K]+ 403.08770 192.4
[M-H]- 363.11726 192.5
[M+Na-2H]- 385.09921 192.6
[M]+ 364.12399 190.2
[M]- 364.12509 190.2
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