CID 5902783

Nsc624454

Structural Information

Molecular Formula
C22H15BrN2OS
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=C(C=C2)Br)/C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C22H15BrN2OS/c23-17-12-10-15(11-13-17)14-19(24-21(26)16-6-2-1-3-7-16)22-25-18-8-4-5-9-20(18)27-22/h1-14H,(H,24,26)/b19-14+
InChIKey
RQMTUTZPMIGREJ-XMHGGMMESA-N
Compound name
N-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.00885 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.01613 188.8
[M+Na]+ 456.99807 199.8
[M-H]- 433.00157 200.7
[M+NH4]+ 452.04267 203.8
[M+K]+ 472.97201 185.7
[M+H-H2O]+ 417.00611 187.3
[M+HCOO]- 479.00705 205.2
[M+CH3COO]- 493.02270 200.9
[M+Na-2H]- 454.98352 192.4
[M]+ 434.00830 209.3
[M]- 434.00940 209.3
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.