CID 201341

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

Structural Information

Molecular Formula
C16H27NO3S
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)C
InChI
InChI=1S/C16H27NO3S/c1-3-4-5-6-7-8-11-20-16-10-9-15(17)12-14(16)13-21(2,18)19/h9-10,12H,3-8,11,13,17H2,1-2H3
InChIKey
HQDQUGNEIKZWRM-UHFFFAOYSA-N
Compound name
3-(methylsulfonylmethyl)-4-octoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.17117 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17845 174.8
[M+Na]+ 336.16039 180.7
[M-H]- 312.16389 177.2
[M+NH4]+ 331.20499 189.7
[M+K]+ 352.13433 176.2
[M+H-H2O]+ 296.16843 167.6
[M+HCOO]- 358.16937 191.4
[M+CH3COO]- 372.18502 207.6
[M+Na-2H]- 334.14584 175.1
[M]+ 313.17062 180.6
[M]- 313.17172 180.6
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