CID 6478876

Schembl7487107

Structural Information

Molecular Formula
C22H32N4OS
SMILES
CCCCCCCCCCCNC1=NN=C(S1)NC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C22H32N4OS/c1-2-3-4-5-6-7-8-9-13-18-23-21-25-26-22(28-21)24-20(27)17-16-19-14-11-10-12-15-19/h10-12,14-17H,2-9,13,18H2,1H3,(H,23,25)(H,24,26,27)/b17-16+
InChIKey
GVFZMVXZYVFNLK-WUKNDPDISA-N
Compound name
(E)-3-phenyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

400.22968 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23696 198.6
[M+Na]+ 423.21890 201.6
[M-H]- 399.22240 201.2
[M+NH4]+ 418.26350 208.6
[M+K]+ 439.19284 194.6
[M+H-H2O]+ 383.22694 188.2
[M+HCOO]- 445.22788 215.2
[M+CH3COO]- 459.24353 225.4
[M+Na-2H]- 421.20435 196.9
[M]+ 400.22913 202.8
[M]- 400.23023 202.8
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