CID 509462

Schembl7488726

Structural Information

Molecular Formula
C21H23ClN4OS
SMILES
C1=CC=C(C=C1)C(CNC2=NN=C(S2)NC(=O)CCCCCl)C3=CC=CC=C3
InChI
InChI=1S/C21H23ClN4OS/c22-14-8-7-13-19(27)24-21-26-25-20(28-21)23-15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18H,7-8,13-15H2,(H,23,25)(H,24,26,27)
InChIKey
SHRFFRKEYNCIEP-UHFFFAOYSA-N
Compound name
5-chloro-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

414.1281 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13538 195.8
[M+Na]+ 437.11732 200.6
[M-H]- 413.12082 202.3
[M+NH4]+ 432.16192 205.5
[M+K]+ 453.09126 193.1
[M+H-H2O]+ 397.12536 185.8
[M+HCOO]- 459.12630 208.4
[M+CH3COO]- 473.14195 203.8
[M+Na-2H]- 435.10277 195.8
[M]+ 414.12755 199.6
[M]- 414.12865 199.6
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