CID 16205672

90146-03-5

Structural Information

Molecular Formula
C19H12N2O4S
SMILES
COC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=NC4=C(S3)C=C(C=C4)OC)C#N
InChI
InChI=1S/C19H12N2O4S/c1-23-10-3-5-12-13(9-20)17(19(22)25-15(12)7-10)18-21-14-6-4-11(24-2)8-16(14)26-18/h3-8H,1-2H3
InChIKey
IENYPDXEIIYLQZ-UHFFFAOYSA-N
Compound name
7-methoxy-3-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.05908 190.1
[M+Na]+ 387.04102 206.0
[M-H]- 363.04452 197.8
[M+NH4]+ 382.08562 203.4
[M+K]+ 403.01496 199.0
[M+H-H2O]+ 347.04906 176.1
[M+HCOO]- 409.05000 204.6
[M+CH3COO]- 423.06565 200.9
[M+Na-2H]- 385.02647 192.5
[M]+ 364.05125 194.7
[M]- 364.05235 194.7
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.