CID 60226

108240-29-5

Structural Information

Molecular Formula
C18H22ClNO2S
SMILES
COC1=C(C=CC(=C1)N)OCCCCCSC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H22ClNO2S/c1-21-18-13-15(20)7-10-17(18)22-11-3-2-4-12-23-16-8-5-14(19)6-9-16/h5-10,13H,2-4,11-12,20H2,1H3
InChIKey
AIOXMRMRDJYCLZ-UHFFFAOYSA-N
Compound name
4-[5-(4-chlorophenyl)sulfanylpentoxy]-3-methoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.106 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11328 180.4
[M+Na]+ 374.09522 187.8
[M-H]- 350.09872 186.4
[M+NH4]+ 369.13982 194.7
[M+K]+ 390.06916 181.1
[M+H-H2O]+ 334.10326 173.1
[M+HCOO]- 396.10420 194.6
[M+CH3COO]- 410.11985 212.9
[M+Na-2H]- 372.08067 180.5
[M]+ 351.10545 187.5
[M]- 351.10655 187.5
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.