CID 9867750

Sch 57790

Structural Information

Molecular Formula
C25H31N3O2S
SMILES
COC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)C(C#N)N3CCN(CC3)C4CCCCC4
InChI
InChI=1S/C25H31N3O2S/c1-30-22-9-13-24(14-10-22)31(29)23-11-7-20(8-12-23)25(19-26)28-17-15-27(16-18-28)21-5-3-2-4-6-21/h7-14,21,25H,2-6,15-18H2,1H3
InChIKey
BFELQLHLUNQIHL-UHFFFAOYSA-N
Compound name
2-(4-cyclohexylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)sulfinylphenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

75
Patents

437.21368 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.22096 205.9
[M+Na]+ 460.20290 210.0
[M-H]- 436.20640 211.0
[M+NH4]+ 455.24750 210.7
[M+K]+ 476.17684 201.5
[M+H-H2O]+ 420.21094 188.2
[M+HCOO]- 482.21188 209.2
[M+CH3COO]- 496.22753 209.9
[M+Na-2H]- 458.18835 201.1
[M]+ 437.21313 195.4
[M]- 437.21423 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe