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 195.7
[M+Na]+ 412.19167 201.2
[M-H]- 388.19517 201.1
[M+NH4]+ 407.23627 207.3
[M+K]+ 428.16561 195.1
[M+H-H2O]+ 372.19971 186.9
[M+HCOO]- 434.20065 211.9
[M+CH3COO]- 448.21630 222.4
[M+Na-2H]- 410.17712 195.2
[M]+ 389.20190 201.5
[M]- 389.20300 201.5
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.