CID 112424

70546-25-7

Structural Information

Molecular Formula
C21H17N3O2S
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C3=NC4=CC=CC=C4S3)C#N
InChI
InChI=1S/C21H17N3O2S/c1-3-24(4-2)13-9-10-14-15(12-22)19(21(25)26-17(14)11-13)20-23-16-7-5-6-8-18(16)27-20/h5-11H,3-4H2,1-2H3
InChIKey
NDKYYKABKLOOAP-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

129
Patents

375.10416 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11144 197.4
[M+Na]+ 398.09338 211.4
[M-H]- 374.09688 205.4
[M+NH4]+ 393.13798 210.4
[M+K]+ 414.06732 203.8
[M+H-H2O]+ 358.10142 182.6
[M+HCOO]- 420.10236 212.1
[M+CH3COO]- 434.11801 207.2
[M+Na-2H]- 396.07883 199.0
[M]+ 375.10361 200.1
[M]- 375.10471 200.1
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