CID 11948149

3-[(e)-1,3-benzothiazol-2-yliminomethyl]-4-(4-methoxyanilino)chromen-2-one

Structural Information

Molecular Formula
C24H17N3O3S
SMILES
COC1=CC=C(C=C1)NC2=C(C(=O)OC3=CC=CC=C32)/C=N/C4=NC5=CC=CC=C5S4
InChI
InChI=1S/C24H17N3O3S/c1-29-16-12-10-15(11-13-16)26-22-17-6-2-4-8-20(17)30-23(28)18(22)14-25-24-27-19-7-3-5-9-21(19)31-24/h2-14,26H,1H3/b25-14+
InChIKey
JVGZTKPGPVLIEJ-AFUMVMLFSA-N
Compound name
3-[(E)-1,3-benzothiazol-2-yliminomethyl]-4-(4-methoxyanilino)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

427.09906 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.10634 199.7
[M+Na]+ 450.08828 210.9
[M-H]- 426.09178 213.0
[M+NH4]+ 445.13288 211.4
[M+K]+ 466.06222 205.1
[M+H-H2O]+ 410.09632 190.0
[M+HCOO]- 472.09726 221.0
[M+CH3COO]- 486.11291 211.0
[M+Na-2H]- 448.07373 205.6
[M]+ 427.09851 207.8
[M]- 427.09961 207.8
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