CID 6478900

Schembl7482827

Structural Information

Molecular Formula
C23H39N5OS
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCCC#N
InChI
InChI=1S/C23H39N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(29)26-23-28-27-22(30-23)25-20-17-19-24/h9-10H,2-8,11-18,20H2,1H3,(H,25,27)(H,26,28,29)/b10-9+
InChIKey
XLGFNVZCVCCYTJ-MDZDMXLPSA-N
Compound name
(E)-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

433.28754 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.29482 203.3
[M+Na]+ 456.27676 206.1
[M-H]- 432.28026 201.7
[M+NH4]+ 451.32136 211.0
[M+K]+ 472.25070 200.8
[M+H-H2O]+ 416.28480 186.2
[M+HCOO]- 478.28574 214.6
[M+CH3COO]- 492.30139 240.6
[M+Na-2H]- 454.26221 199.4
[M]+ 433.28699 204.1
[M]- 433.28809 204.1
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