CID 509816

Schembl7480386

Structural Information

Molecular Formula
C19H16BrN5OS
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C19H16BrN5OS/c20-14-7-5-12(6-8-14)17(26)23-19-25-24-18(27-19)21-10-9-13-11-22-16-4-2-1-3-15(13)16/h1-8,11,22H,9-10H2,(H,21,24)(H,23,25,26)
InChIKey
ZCXORNAQIOPRPY-UHFFFAOYSA-N
Compound name
4-bromo-N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

441.02588 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.03316 182.5
[M+Na]+ 464.01510 194.4
[M-H]- 440.01860 192.1
[M+NH4]+ 459.05970 196.2
[M+K]+ 479.98904 180.3
[M+H-H2O]+ 424.02314 180.8
[M+HCOO]- 486.02408 199.1
[M+CH3COO]- 500.03973 194.5
[M+Na-2H]- 462.00055 186.4
[M]+ 441.02533 203.6
[M]- 441.02643 203.6
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

No patent data available for this compound.