CID 510306

Schembl7481974

Structural Information

Molecular Formula
C17H16BrN5OS
SMILES
C1=CC=C(C=C1)NCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H16BrN5OS/c18-13-8-6-12(7-9-13)15(24)21-17-23-22-16(25-17)20-11-10-19-14-4-2-1-3-5-14/h1-9,19H,10-11H2,(H,20,22)(H,21,23,24)
InChIKey
OPQHSROXNMTQAM-UHFFFAOYSA-N
Compound name
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-4-bromobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

417.02588 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.03316 174.9
[M+Na]+ 440.01510 183.9
[M-H]- 416.01860 184.5
[M+NH4]+ 435.05970 187.7
[M+K]+ 455.98904 169.8
[M+H-H2O]+ 400.02314 171.2
[M+HCOO]- 462.02408 193.2
[M+CH3COO]- 476.03973 186.5
[M+Na-2H]- 438.00055 180.3
[M]+ 417.02533 193.9
[M]- 417.02643 193.9
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