CID 201347

M-toluidine, alpha-((p-chlorophenyl)sulfonyl)-4-(octyloxy)-

Structural Information

Molecular Formula
C21H28ClNO3S
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H28ClNO3S/c1-2-3-4-5-6-7-14-26-21-13-10-19(23)15-17(21)16-27(24,25)20-11-8-18(22)9-12-20/h8-13,15H,2-7,14,16,23H2,1H3
InChIKey
NYQQTZVCWPIHOW-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)sulfonylmethyl]-4-octoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.14786 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15514 197.6
[M+Na]+ 432.13708 204.2
[M-H]- 408.14058 203.2
[M+NH4]+ 427.18168 209.3
[M+K]+ 448.11102 196.7
[M+H-H2O]+ 392.14512 189.9
[M+HCOO]- 454.14606 209.6
[M+CH3COO]- 468.16171 222.9
[M+Na-2H]- 430.12253 197.1
[M]+ 409.14731 205.1
[M]- 409.14841 205.1
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.