CID 66858

101-11-1

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

187
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 164.9
[M+Na]+ 314.08215 177.0
[M+NH4]+ 309.12675 172.5
[M+K]+ 330.05609 169.1
[M-H]- 290.08565 168.6
[M+Na-2H]- 312.06760 173.2
[M]+ 291.09238 168.1
[M]- 291.09348 168.1
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