CID 6481941

2-(4-chlorophenoxy)-n-[5-[4-(4-methylpiperazin-1-yl)but-2-ynylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

Structural Information

Molecular Formula
C19H22ClN5O2S2
SMILES
CN1CCN(CC1)CC#CCSC2=NN=C(S2)NC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H22ClN5O2S2/c1-24-9-11-25(12-10-24)8-2-3-13-28-19-23-22-18(29-19)21-17(26)14-27-16-6-4-15(20)5-7-16/h4-7H,8-14H2,1H3,(H,21,22,26)
InChIKey
JZNAURNYGDEAGM-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)-N-[5-[4-(4-methylpiperazin-1-yl)but-2-ynylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.09033 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09761 199.0
[M+Na]+ 474.07955 207.3
[M-H]- 450.08305 200.2
[M+NH4]+ 469.12415 204.7
[M+K]+ 490.05349 199.4
[M+H-H2O]+ 434.08759 183.8
[M+HCOO]- 496.08853 196.3
[M+CH3COO]- 510.10418 203.9
[M+Na-2H]- 472.06500 194.1
[M]+ 451.08978 196.0
[M]- 451.09088 196.0
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

No patent data available for this compound.