CID 201340

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

Structural Information

Molecular Formula
C15H25NO3S
SMILES
CCCCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)C
InChI
InChI=1S/C15H25NO3S/c1-3-4-5-6-7-10-19-15-9-8-14(16)11-13(15)12-20(2,17)18/h8-9,11H,3-7,10,12,16H2,1-2H3
InChIKey
XJGZNQXXCXXZJG-UHFFFAOYSA-N
Compound name
4-heptoxy-3-(methylsulfonylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15552 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.16280 170.4
[M+Na]+ 322.14474 176.7
[M-H]- 298.14824 173.1
[M+NH4]+ 317.18934 185.9
[M+K]+ 338.11868 172.5
[M+H-H2O]+ 282.15278 163.4
[M+HCOO]- 344.15372 187.4
[M+CH3COO]- 358.16937 204.6
[M+Na-2H]- 320.13019 171.2
[M]+ 299.15497 175.9
[M]- 299.15607 175.9
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.