CID 6912284

2-(p-chlorophenyl)-3-(2-thienyl)acrylic acid 3-tropanyl ester hydrochloride hemihydrate

Structural Information

Molecular Formula
C21H22ClNO2S
SMILES
CN1C2CCC1CC(C2)OC(=O)/C(=C\C3=CC=CS3)/C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H22ClNO2S/c1-23-16-8-9-17(23)12-18(11-16)25-21(24)20(13-19-3-2-10-26-19)14-4-6-15(22)7-5-14/h2-7,10,13,16-18H,8-9,11-12H2,1H3/b20-13-
InChIKey
XPQMUWUAWTYOIK-MOSHPQCFSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-(4-chlorophenyl)-3-thiophen-2-ylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.106 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11328 195.5
[M+Na]+ 410.09522 201.8
[M-H]- 386.09872 203.1
[M+NH4]+ 405.13982 212.3
[M+K]+ 426.06916 195.7
[M+H-H2O]+ 370.10326 189.4
[M+HCOO]- 432.10420 202.6
[M+CH3COO]- 446.11985 204.6
[M+Na-2H]- 408.08067 189.6
[M]+ 387.10545 198.0
[M]- 387.10655 198.0
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.