CID 6446673

N 761

Structural Information

Molecular Formula
C24H27ClN2O2S
SMILES
COC(=O)CCN1CCN(CC1)CC/C=C/2\C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C24H27ClN2O2S/c1-29-24(28)10-12-27-15-13-26(14-16-27)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3/b19-6+
InChIKey
HLBKRYQDDYDODK-KPSZGOFPSA-N
Compound name
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.14816 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.15544 203.8
[M+Na]+ 465.13738 209.0
[M-H]- 441.14088 207.2
[M+NH4]+ 460.18198 213.4
[M+K]+ 481.11132 201.0
[M+H-H2O]+ 425.14542 194.0
[M+HCOO]- 487.14636 206.1
[M+CH3COO]- 501.16201 210.1
[M+Na-2H]- 463.12283 202.6
[M]+ 442.14761 205.6
[M]- 442.14871 205.6
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.