CID 201344

M-toluidine, alpha-(ethylsulfonyl)-4-(octyloxy)-

Structural Information

Molecular Formula
C17H29NO3S
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)CC
InChI
InChI=1S/C17H29NO3S/c1-3-5-6-7-8-9-12-21-17-11-10-16(18)13-15(17)14-22(19,20)4-2/h10-11,13H,3-9,12,14,18H2,1-2H3
InChIKey
ADTLTEWHWRIKCF-UHFFFAOYSA-N
Compound name
3-(ethylsulfonylmethyl)-4-octoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18683 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19411 179.1
[M+Na]+ 350.17605 184.6
[M-H]- 326.17955 181.4
[M+NH4]+ 345.22065 193.5
[M+K]+ 366.14999 179.9
[M+H-H2O]+ 310.18409 171.8
[M+HCOO]- 372.18503 195.5
[M+CH3COO]- 386.20068 210.6
[M+Na-2H]- 348.16150 179.0
[M]+ 327.18628 185.3
[M]- 327.18738 185.3
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

patents stripe