CID 100334

Coumarin 6

Structural Information

Molecular Formula
C20H18N2O2S
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3
InChIKey
VBVAVBCYMYWNOU-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

184
References

30741
Patents

350.1089 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11618 181.4
[M+Na]+ 373.09812 192.8
[M-H]- 349.10162 191.8
[M+NH4]+ 368.14272 197.2
[M+K]+ 389.07206 188.5
[M+H-H2O]+ 333.10616 173.4
[M+HCOO]- 395.10710 200.6
[M+CH3COO]- 409.12275 194.0
[M+Na-2H]- 371.08357 185.6
[M]+ 350.10835 190.1
[M]- 350.10945 190.1
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