CID 3078085

B 1406

Structural Information

Molecular Formula
C18H24ClN3O2S
SMILES
CC1=C(C=CC(=C1)Cl)N2CCN(CC2)CC(COC3=C(N=CS3)C)O
InChI
InChI=1S/C18H24ClN3O2S/c1-13-9-15(19)3-4-17(13)22-7-5-21(6-8-22)10-16(23)11-24-18-14(2)20-12-25-18/h3-4,9,12,16,23H,5-8,10-11H2,1-2H3
InChIKey
USHAADFIXOXCMK-UHFFFAOYSA-N
Compound name
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-methyl-1,3-thiazol-5-yl)oxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.12778 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13506 187.9
[M+Na]+ 404.11700 194.7
[M-H]- 380.12050 192.2
[M+NH4]+ 399.16160 198.4
[M+K]+ 420.09094 188.4
[M+H-H2O]+ 364.12504 179.1
[M+HCOO]- 426.12598 193.4
[M+CH3COO]- 440.14163 196.2
[M+Na-2H]- 402.10245 183.3
[M]+ 381.12723 190.3
[M]- 381.12833 190.3
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.