CID 509832

Schembl7488676

Structural Information

Molecular Formula
C21H22IN5OS
SMILES
C1CN(CCC1NC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I)CC4=CC=CC=C4
InChI
InChI=1S/C21H22IN5OS/c22-17-8-6-16(7-9-17)19(28)24-21-26-25-20(29-21)23-18-10-12-27(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,23,25)(H,24,26,28)
InChIKey
KTCZMVZJSMZENT-UHFFFAOYSA-N
Compound name
N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

519.05896 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.06624 200.3
[M+Na]+ 542.04818 197.8
[M-H]- 518.05168 200.7
[M+NH4]+ 537.09278 203.3
[M+K]+ 558.02212 196.6
[M+H-H2O]+ 502.05622 185.5
[M+HCOO]- 564.05716 209.3
[M+CH3COO]- 578.07281 203.4
[M+Na-2H]- 540.03363 188.9
[M]+ 519.05841 194.5
[M]- 519.05951 194.5
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