CID 509847

Schembl7484621

Structural Information

Molecular Formula
C17H23ClN4OS
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)CCCCCl
InChI
InChI=1S/C17H23ClN4OS/c18-12-6-4-11-15(23)20-17-22-21-16(24-17)19-13-7-5-10-14-8-2-1-3-9-14/h1-3,8-9H,4-7,10-13H2,(H,19,21)(H,20,22,23)
InChIKey
MCBJINAQEXEFTF-UHFFFAOYSA-N
Compound name
5-chloro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

366.1281 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13538 184.6
[M+Na]+ 389.11732 190.1
[M-H]- 365.12082 188.0
[M+NH4]+ 384.16192 196.9
[M+K]+ 405.09126 183.2
[M+H-H2O]+ 349.12536 175.5
[M+HCOO]- 411.12630 198.0
[M+CH3COO]- 425.14195 215.6
[M+Na-2H]- 387.10277 184.8
[M]+ 366.12755 189.7
[M]- 366.12865 189.7
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