CID 509428

Schembl7480754

Structural Information

Molecular Formula
C17H16BrN5O3S2
SMILES
C1=CC(=CC=C1CCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)Br)S(=O)(=O)N
InChI
InChI=1S/C17H16BrN5O3S2/c18-13-5-3-12(4-6-13)15(24)21-17-23-22-16(27-17)20-10-9-11-1-7-14(8-2-11)28(19,25)26/h1-8H,9-10H2,(H,20,22)(H2,19,25,26)(H,21,23,24)
InChIKey
ANACHDWQEMIWGC-UHFFFAOYSA-N
Compound name
4-bromo-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

480.9878 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.99508 180.7
[M+Na]+ 503.97702 190.9
[M-H]- 479.98052 189.8
[M+NH4]+ 499.02162 191.2
[M+K]+ 519.95096 175.7
[M+H-H2O]+ 463.98506 178.3
[M+HCOO]- 525.98600 192.6
[M+CH3COO]- 540.00165 229.5
[M+Na-2H]- 501.96247 185.9
[M]+ 480.98725 200.4
[M]- 480.98835 200.4
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