CID 60195

M-anisidine, 4-((5-(phenylthio)pentyl)oxy)-

Structural Information

Molecular Formula
C18H23NO2S
SMILES
COC1=C(C=CC(=C1)N)OCCCCCSC2=CC=CC=C2
InChI
InChI=1S/C18H23NO2S/c1-20-18-14-15(19)10-11-17(18)21-12-6-3-7-13-22-16-8-4-2-5-9-16/h2,4-5,8-11,14H,3,6-7,12-13,19H2,1H3
InChIKey
VUQTUYGZKQZJJK-UHFFFAOYSA-N
Compound name
3-methoxy-4-(5-phenylsulfanylpentoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.14496 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15224 174.5
[M+Na]+ 340.13418 180.4
[M-H]- 316.13768 180.1
[M+NH4]+ 335.17878 188.9
[M+K]+ 356.10812 175.1
[M+H-H2O]+ 300.14222 166.0
[M+HCOO]- 362.14316 193.2
[M+CH3COO]- 376.15881 208.2
[M+Na-2H]- 338.11963 175.7
[M]+ 317.14441 179.0
[M]- 317.14551 179.0
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