CID 509755

Schembl7486272

Structural Information

Molecular Formula
C16H19IN4OS
SMILES
C1CCCC(CC1)NC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C16H19IN4OS/c17-12-9-7-11(8-10-12)14(22)19-16-21-20-15(23-16)18-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H,18,20)(H,19,21,22)
InChIKey
HJJNSPCUKPTJNY-UHFFFAOYSA-N
Compound name
N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

442.03244 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.03972 188.2
[M+Na]+ 465.02166 184.3
[M-H]- 441.02516 188.5
[M+NH4]+ 460.06626 195.0
[M+K]+ 480.99560 189.5
[M+H-H2O]+ 425.02970 174.6
[M+HCOO]- 487.03064 198.1
[M+CH3COO]- 501.04629 192.1
[M+Na-2H]- 463.00711 176.1
[M]+ 442.03189 179.5
[M]- 442.03299 179.5
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