CID 129626337

90183-17-8

Structural Information

Molecular Formula
C15H20ClN3OS
SMILES
COC1=CC(=C(C=C1C(=S)N)Cl)NC2CN3CCC2CC3
InChI
InChI=1S/C15H20ClN3OS/c1-20-14-7-12(11(16)6-10(14)15(17)21)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13,18H,2-5,8H2,1H3,(H2,17,21)
InChIKey
USEZRJBOARMUHU-UHFFFAOYSA-N
Compound name
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-chloro-2-methoxybenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.10156 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10884 169.6
[M+Na]+ 348.09078 173.8
[M-H]- 324.09428 166.9
[M+NH4]+ 343.13538 187.6
[M+K]+ 364.06472 169.3
[M+H-H2O]+ 308.09882 165.0
[M+HCOO]- 370.09976 171.2
[M+CH3COO]- 384.11541 177.3
[M+Na-2H]- 346.07623 176.0
[M]+ 325.10101 173.0
[M]- 325.10211 173.0
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.