CID 510295

Schembl7485339

Structural Information

Molecular Formula
C17H13IN4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)I
InChI
InChI=1S/C17H13IN4O3S/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
WLPHBXIVRQVXLN-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

479.9753 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.98258 192.6
[M+Na]+ 502.96452 193.8
[M-H]- 478.96802 195.4
[M+NH4]+ 498.00912 199.3
[M+K]+ 518.93846 197.0
[M+H-H2O]+ 462.97256 181.5
[M+HCOO]- 524.97350 205.1
[M+CH3COO]- 538.98915 198.9
[M+Na-2H]- 500.94997 183.1
[M]+ 479.97475 193.8
[M]- 479.97585 193.8
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