CID 210668

Poli 49

Structural Information

Molecular Formula
C19H22ClN3OS
SMILES
C1CCC2=C(C1)C(=NN2C3=CC=C(C=C3)Cl)CC(=S)N4CCOCC4
InChI
InChI=1S/C19H22ClN3OS/c20-14-5-7-15(8-6-14)23-18-4-2-1-3-16(18)17(21-23)13-19(25)22-9-11-24-12-10-22/h5-8H,1-4,9-13H2
InChIKey
GUABHVNMJBHHFR-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-morpholin-4-ylethanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.11722 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.12450 188.0
[M+Na]+ 398.10644 194.2
[M-H]- 374.10994 193.9
[M+NH4]+ 393.15104 198.5
[M+K]+ 414.08038 188.3
[M+H-H2O]+ 358.11448 178.5
[M+HCOO]- 420.11542 190.7
[M+CH3COO]- 434.13107 195.9
[M+Na-2H]- 396.09189 184.7
[M]+ 375.11667 186.5
[M]- 375.11777 186.5
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.