CID 111695

Benzenesulfonic acid, 2-[[ethyl(3-methylphenyl)amino]methyl]-

Structural Information

Molecular Formula
C16H19NO3S
SMILES
CCN(CC1=CC=CC=C1S(=O)(=O)O)C2=CC=CC(=C2)C
InChI
InChI=1S/C16H19NO3S/c1-3-17(15-9-6-7-13(2)11-15)12-14-8-4-5-10-16(14)21(18,19)20/h4-11H,3,12H2,1-2H3,(H,18,19,20)
InChIKey
KJGKGAPEKFTEIL-UHFFFAOYSA-N
Compound name
2-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

305.10855 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11583 169.0
[M+Na]+ 328.09777 176.1
[M-H]- 304.10127 175.9
[M+NH4]+ 323.14237 184.1
[M+K]+ 344.07171 172.2
[M+H-H2O]+ 288.10581 161.4
[M+HCOO]- 350.10675 186.9
[M+CH3COO]- 364.12240 204.8
[M+Na-2H]- 326.08322 172.0
[M]+ 305.10800 172.8
[M]- 305.10910 172.8
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

patents stripe