CID 121394

Auy-ii

Structural Information

Molecular Formula
C27H31ClN2S
SMILES
CC1=CC=CC=C1CN2CCN(CC2)CCSC(C3=CC=CC=C3)C4=CC=CC=C4Cl
InChI
InChI=1S/C27H31ClN2S/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3
InChIKey
KIPJSVIZACGFEX-UHFFFAOYSA-N
Compound name
1-[2-[(2-chlorophenyl)-phenylmethyl]sulfanylethyl]-4-[(2-methylphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

450.18964 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.19692 208.3
[M+Na]+ 473.17886 212.3
[M-H]- 449.18236 215.9
[M+NH4]+ 468.22346 215.0
[M+K]+ 489.15280 202.8
[M+H-H2O]+ 433.18690 196.3
[M+HCOO]- 495.18784 213.5
[M+CH3COO]- 509.20349 214.5
[M+Na-2H]- 471.16431 205.3
[M]+ 450.18909 208.0
[M]- 450.19019 208.0
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