CID 509776

Schembl7486209

Structural Information

Molecular Formula
C13H15BrN4OS2
SMILES
CCSCCNC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H15BrN4OS2/c1-2-20-8-7-15-12-17-18-13(21-12)16-11(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)(H,16,18,19)
InChIKey
OOKMACZRJUBBRK-UHFFFAOYSA-N
Compound name
4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

385.98706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.99434 159.0
[M+Na]+ 408.97628 170.4
[M-H]- 384.97978 165.8
[M+NH4]+ 404.02088 174.5
[M+K]+ 424.95022 155.8
[M+H-H2O]+ 368.98432 157.3
[M+HCOO]- 430.98526 171.3
[M+CH3COO]- 445.00091 213.8
[M+Na-2H]- 406.96173 162.4
[M]+ 385.98651 180.5
[M]- 385.98761 180.5
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