CID 13319428

1-piperidineethanol, 4-(2-chloro-9h-thioxanthen-9-ylidene)-, ethanedioate (1:1) (salt)

Structural Information

Molecular Formula
C20H20ClNOS
SMILES
C1CN(CCC1=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
InChI
InChI=1S/C20H20ClNOS/c21-15-5-6-19-17(13-15)20(16-3-1-2-4-18(16)24-19)14-7-9-22(10-8-14)11-12-23/h1-6,13,23H,7-12H2
InChIKey
VHBLZMGVSZIYKF-UHFFFAOYSA-N
Compound name
2-[4-(2-chlorothioxanthen-9-ylidene)piperidin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

357.0954 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.10268 179.6
[M+Na]+ 380.08462 186.7
[M-H]- 356.08812 184.0
[M+NH4]+ 375.12922 193.9
[M+K]+ 396.05856 178.2
[M+H-H2O]+ 340.09266 172.0
[M+HCOO]- 402.09360 184.0
[M+CH3COO]- 416.10925 188.3
[M+Na-2H]- 378.07007 181.0
[M]+ 357.09485 178.1
[M]- 357.09595 178.1
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