CID 509960

4-bromo-n-(5-{[3-(1h-imidazol-1-yl)propyl]amino}-1,3,4-thiadiazol-2-yl)benzamide

Structural Information

Molecular Formula
C14H17BrN6OS
SMILES
CN=CNCCCNC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C14H17BrN6OS/c1-16-9-17-7-2-8-18-13-20-21-14(23-13)19-12(22)10-3-5-11(15)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,16,17)(H,18,20)(H,19,21,22)
InChIKey
UXHZBGKTLDNZNF-UHFFFAOYSA-N
Compound name
4-bromo-N-[5-[3-(methyliminomethylamino)propylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0368 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.04408 169.3
[M+Na]+ 419.02602 178.2
[M-H]- 395.02952 177.1
[M+NH4]+ 414.07062 183.5
[M+K]+ 434.99996 164.5
[M+H-H2O]+ 379.03406 164.6
[M+HCOO]- 441.03500 189.4
[M+CH3COO]- 455.05065 223.2
[M+Na-2H]- 417.01147 174.6
[M]+ 396.03625 189.6
[M]- 396.03735 189.6
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.