CID 509343

Schembl7486313

Structural Information

Molecular Formula
C21H29N5OS
SMILES
CCCCCCCCCCCNC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C21H29N5OS/c1-2-3-4-5-6-7-8-9-10-15-23-20-25-26-21(28-20)24-19(27)18-13-11-17(16-22)12-14-18/h11-14H,2-10,15H2,1H3,(H,23,25)(H,24,26,27)
InChIKey
JCJYHHOTKZRGTO-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

399.2093 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21658 197.0
[M+Na]+ 422.19852 202.7
[M-H]- 398.20202 198.8
[M+NH4]+ 417.24312 205.7
[M+K]+ 438.17246 196.6
[M+H-H2O]+ 382.20656 180.0
[M+HCOO]- 444.20750 209.8
[M+CH3COO]- 458.22315 233.7
[M+Na-2H]- 420.18397 194.9
[M]+ 399.20875 195.8
[M]- 399.20985 195.8
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