CID 509961

Schembl7489776

Structural Information

Molecular Formula
C17H13BrN4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C17H13BrN4O3S/c18-12-4-2-11(3-5-12)15(23)20-17-22-21-16(26-17)19-8-10-1-6-13-14(7-10)25-9-24-13/h1-7H,8-9H2,(H,19,21)(H,20,22,23)
InChIKey
WXIRUZVYFFNCCD-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-4-bromobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

431.98917 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.99645 182.8
[M+Na]+ 454.97839 193.9
[M-H]- 430.98189 195.4
[M+NH4]+ 450.02299 195.9
[M+K]+ 470.95233 184.3
[M+H-H2O]+ 414.98643 182.0
[M+HCOO]- 476.98737 198.6
[M+CH3COO]- 491.00302 195.4
[M+Na-2H]- 452.96384 186.6
[M]+ 431.98862 205.2
[M]- 431.98972 205.2
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