CID 111695

68892-12-6

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 169.5
[M+Na]+ 328.09777 181.8
[M+NH4]+ 323.14237 176.9
[M+K]+ 344.07171 173.8
[M-H]- 304.10127 173.2
[M+Na-2H]- 326.08322 177.3
[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