CID 201342

M-toluidine, alpha-(methylsulfonyl)-4-(nonyloxy)-

Structural Information

Molecular Formula
C17H29NO3S
SMILES
CCCCCCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)C
InChI
InChI=1S/C17H29NO3S/c1-3-4-5-6-7-8-9-12-21-17-11-10-16(18)13-15(17)14-22(2,19)20/h10-11,13H,3-9,12,14,18H2,1-2H3
InChIKey
NLIWDPJRUDMZIT-UHFFFAOYSA-N
Compound name
3-(methylsulfonylmethyl)-4-nonoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18683 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.194106 179.1
[M+Na]+ 350.176048 184.6
[M-H]- 326.179554 181.4
[M+NH4]+ 345.220653 193.5
[M+K]+ 366.149988 179.9
[M+H-H2O]+ 310.184090 171.8
[M+HCOO]- 372.185031 195.5
[M+CH3COO]- 386.200681 210.6
[M+Na-2H]- 348.161496 179.0
[M]+ 327.18628142 185.3
[M]- 327.18737858 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

No patent data available for this compound.