CID 13643732

Benzenesulfonic acid, 3-[ethyl(phenylmethyl)amino]-

Structural Information

Molecular Formula
C15H17NO3S
SMILES
CCN(CC1=CC=CC=C1)C2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C15H17NO3S/c1-2-16(12-13-7-4-3-5-8-13)14-9-6-10-15(11-14)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)
InChIKey
KVBANSJOXDHNIW-UHFFFAOYSA-N
Compound name
3-[benzyl(ethyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

291.09293 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10021 165.0
[M+Na]+ 314.08215 171.6
[M-H]- 290.08565 171.7
[M+NH4]+ 309.12675 180.3
[M+K]+ 330.05609 167.8
[M+H-H2O]+ 274.09019 157.4
[M+HCOO]- 336.09113 183.2
[M+CH3COO]- 350.10678 200.6
[M+Na-2H]- 312.06760 169.1
[M]+ 291.09238 167.9
[M]- 291.09348 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe