CID 509446

Schembl7481196

Structural Information

Molecular Formula
C19H19BrN4OS
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H19BrN4OS/c20-16-11-9-15(10-12-16)17(25)22-19-24-23-18(26-19)21-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,21,23)(H,22,24,25)
InChIKey
FQXXPGLFQLJUEZ-UHFFFAOYSA-N
Compound name
4-bromo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

430.0463 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05358 182.3
[M+Na]+ 453.03552 191.5
[M-H]- 429.03902 191.8
[M+NH4]+ 448.08012 195.1
[M+K]+ 469.00946 177.3
[M+H-H2O]+ 413.04356 179.1
[M+HCOO]- 475.04450 199.1
[M+CH3COO]- 489.06015 193.7
[M+Na-2H]- 451.02097 185.8
[M]+ 430.04575 202.7
[M]- 430.04685 202.7
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