CID 5387532

Nsc624436

Structural Information

Molecular Formula
C23H17N3O3S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C(/C3=NC4=CC=CC=C4S3)\NC(=O)C5=CC=C(C=C5)N
InChI
InChI=1S/C23H17N3O3S/c24-16-8-6-15(7-9-16)22(27)25-18(23-26-17-3-1-2-4-21(17)30-23)11-14-5-10-19-20(12-14)29-13-28-19/h1-12H,13,24H2,(H,25,27)/b18-11-
InChIKey
SKQMTVAPBZOAHA-WQRHYEAKSA-N
Compound name
4-amino-N-[(Z)-2-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)ethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.09906 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10634 195.4
[M+Na]+ 438.08828 203.6
[M-H]- 414.09178 207.5
[M+NH4]+ 433.13288 206.9
[M+K]+ 454.06222 199.8
[M+H-H2O]+ 398.09632 188.7
[M+HCOO]- 460.09726 212.0
[M+CH3COO]- 474.11291 205.6
[M+Na-2H]- 436.07373 196.8
[M]+ 415.09851 199.3
[M]- 415.09961 199.3
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.