CID 114272

1,3-propanedione, 2-(1-methylnaphtho[1,2-d]thiazol-2(1h)-ylidene)-1,3-di-2-thienyl-

Structural Information

Molecular Formula
C23H15NO2S3
SMILES
CN1C2=C(C=CC3=CC=CC=C32)SC1=C(C(=O)C4=CC=CS4)C(=O)C5=CC=CS5
InChI
InChI=1S/C23H15NO2S3/c1-24-20-15-7-3-2-6-14(15)10-11-16(20)29-23(24)19(21(25)17-8-4-12-27-17)22(26)18-9-5-13-28-18/h2-13H,1H3
InChIKey
JQWTUHXQKFVNRR-UHFFFAOYSA-N
Compound name
2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-1,3-dithiophen-2-ylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

433.0265 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.03378 205.6
[M+Na]+ 456.01572 216.8
[M-H]- 432.01922 216.8
[M+NH4]+ 451.06032 222.7
[M+K]+ 471.98966 210.5
[M+H-H2O]+ 416.02376 203.3
[M+HCOO]- 478.02470 212.7
[M+CH3COO]- 492.04035 215.6
[M+Na-2H]- 454.00117 201.0
[M]+ 433.02595 211.6
[M]- 433.02705 211.6
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