CID 111500

68631-14-1

Structural Information

Molecular Formula
C17H22N2O3S
SMILES
CN(C)C1=CC=C(C=C1)CC2=C(C=C(C=C2)N(C)C)S(=O)(=O)O
InChI
InChI=1S/C17H22N2O3S/c1-18(2)15-8-5-13(6-9-15)11-14-7-10-16(19(3)4)12-17(14)23(20,21)22/h5-10,12H,11H2,1-4H3,(H,20,21,22)
InChIKey
JVGOYZWTCLUJKU-UHFFFAOYSA-N
Compound name
5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1351 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.14238 177.5
[M+Na]+ 357.12432 188.7
[M+NH4]+ 352.16892 184.4
[M+K]+ 373.09826 181.6
[M-H]- 333.12782 181.6
[M+Na-2H]- 355.10977 184.8
[M]+ 334.13455 180.7
[M]- 334.13565 180.7
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.