CID 509807

Schembl7486390

Structural Information

Molecular Formula
C14H11IN4O2S
SMILES
C1=COC(=C1)CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C14H11IN4O2S/c15-10-5-3-9(4-6-10)12(20)17-14-19-18-13(22-14)16-8-11-2-1-7-21-11/h1-7H,8H2,(H,16,18)(H,17,19,20)
InChIKey
OALNAGXXFVGPAT-UHFFFAOYSA-N
Compound name
N-[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

425.96475 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.97203 182.3
[M+Na]+ 448.95397 184.5
[M-H]- 424.95747 184.4
[M+NH4]+ 443.99857 191.5
[M+K]+ 464.92791 186.6
[M+H-H2O]+ 408.96201 170.4
[M+HCOO]- 470.96295 199.0
[M+CH3COO]- 484.97860 189.7
[M+Na-2H]- 446.93942 172.6
[M]+ 425.96420 183.8
[M]- 425.96530 183.8
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