CID 3073918

153804-42-3

Structural Information

Molecular Formula
C22H28N2O2S
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCOC3=CC=CC4=C3SCCC4
InChI
InChI=1S/C22H28N2O2S/c1-25-20-9-3-2-8-19(20)24-13-11-23(12-14-24)15-16-26-21-10-4-6-18-7-5-17-27-22(18)21/h2-4,6,8-10H,5,7,11-17H2,1H3
InChIKey
CKFZTRYKPWBKOO-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]-4-(2-methoxyphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

384.18716 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19444 191.0
[M+Na]+ 407.17638 194.4
[M-H]- 383.17988 196.5
[M+NH4]+ 402.22098 200.6
[M+K]+ 423.15032 188.5
[M+H-H2O]+ 367.18442 179.8
[M+HCOO]- 429.18536 199.5
[M+CH3COO]- 443.20101 198.1
[M+Na-2H]- 405.16183 191.1
[M]+ 384.18661 188.8
[M]- 384.18771 188.8
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