CID 509423

Schembl7486420

Structural Information

Molecular Formula
C20H29IN4OS
SMILES
CCCCCCCCCCCNC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)I
InChI
InChI=1S/C20H29IN4OS/c1-2-3-4-5-6-7-8-9-10-15-22-19-24-25-20(27-19)23-18(26)16-11-13-17(21)14-12-16/h11-14H,2-10,15H2,1H3,(H,22,24)(H,23,25,26)
InChIKey
FTHJTBYQHJVIBC-UHFFFAOYSA-N
Compound name
4-iodo-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

500.1107 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.11798 208.4
[M+Na]+ 523.09992 205.5
[M-H]- 499.10342 204.4
[M+NH4]+ 518.14452 214.3
[M+K]+ 539.07386 205.2
[M+H-H2O]+ 483.10796 194.7
[M+HCOO]- 545.10890 220.0
[M+CH3COO]- 559.12455 230.7
[M+Na-2H]- 521.08537 194.5
[M]+ 500.11015 209.9
[M]- 500.11125 209.9
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