CID 201339

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

Structural Information

Molecular Formula
C13H21NO3S
SMILES
CCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)C
InChI
InChI=1S/C13H21NO3S/c1-3-4-5-8-17-13-7-6-12(14)9-11(13)10-18(2,15)16/h6-7,9H,3-5,8,10,14H2,1-2H3
InChIKey
FSBCLKOMNYSLPR-UHFFFAOYSA-N
Compound name
3-(methylsulfonylmethyl)-4-pentoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.1242 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.13148 161.6
[M+Na]+ 294.11342 168.8
[M-H]- 270.11692 164.7
[M+NH4]+ 289.15802 178.3
[M+K]+ 310.08736 165.1
[M+H-H2O]+ 254.12146 155.1
[M+HCOO]- 316.12240 179.3
[M+CH3COO]- 330.13805 198.6
[M+Na-2H]- 292.09887 163.4
[M]+ 271.12365 166.4
[M]- 271.12475 166.4
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.