CID 201348

M-toluidine, 4-(octyloxy)-alpha-(p-tolylsulfonyl)-

Structural Information

Molecular Formula
C22H31NO3S
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C22H31NO3S/c1-3-4-5-6-7-8-15-26-22-14-11-20(23)16-19(22)17-27(24,25)21-12-9-18(2)10-13-21/h9-14,16H,3-8,15,17,23H2,1-2H3
InChIKey
XHSDFGAXDKSCBK-UHFFFAOYSA-N
Compound name
3-[(4-methylphenyl)sulfonylmethyl]-4-octoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.20245 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.20973 196.3
[M+Na]+ 412.19167 207.7
[M+NH4]+ 407.23627 202.7
[M+K]+ 428.16561 197.9
[M-H]- 388.19517 199.8
[M+Na-2H]- 410.17712 202.2
[M]+ 389.20190 199.4
[M]- 389.20300 199.4
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.