CID 201332

M-toluidine, 4-(octyloxy)-alpha-(propylthio)-, hydrochloride

Structural Information

Molecular Formula
C18H31NOS
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CSCCC
InChI
InChI=1S/C18H31NOS/c1-3-5-6-7-8-9-12-20-18-11-10-17(19)14-16(18)15-21-13-4-2/h10-11,14H,3-9,12-13,15,19H2,1-2H3
InChIKey
QFZSJRVVFKCIRB-UHFFFAOYSA-N
Compound name
4-octoxy-3-(propylsulfanylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.21265 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21993 176.7
[M+Na]+ 332.20187 181.2
[M-H]- 308.20537 178.6
[M+NH4]+ 327.24647 192.0
[M+K]+ 348.17581 176.0
[M+H-H2O]+ 292.20991 168.9
[M+HCOO]- 354.21085 193.4
[M+CH3COO]- 368.22650 210.6
[M+Na-2H]- 330.18732 175.0
[M]+ 309.21210 182.3
[M]- 309.21320 182.3
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.