CID 3042152

59160-30-4

Structural Information

Molecular Formula
C17H22N2OS
SMILES
CC1=CC=CC=C1N2CCN(CC2)CC(C3=CC=CS3)O
InChI
InChI=1S/C17H22N2OS/c1-14-5-2-3-6-15(14)19-10-8-18(9-11-19)13-16(20)17-7-4-12-21-17/h2-7,12,16,20H,8-11,13H2,1H3
InChIKey
NIWDVCQSZOMGKE-UHFFFAOYSA-N
Compound name
2-[4-(2-methylphenyl)piperazin-1-yl]-1-thiophen-2-ylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1453 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.152576 170.8
[M+Na]+ 325.134518 176.1
[M-H]- 301.138024 176.0
[M+NH4]+ 320.179123 184.5
[M+K]+ 341.108458 170.9
[M+H-H2O]+ 285.142560 162.2
[M+HCOO]- 347.143501 182.4
[M+CH3COO]- 361.159151 180.3
[M+Na-2H]- 323.119966 168.3
[M]+ 302.14475142 168.2
[M]- 302.14584858 168.2
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.