CID 109605

Einecs 268-754-5

Structural Information

Molecular Formula
C15H18NO6S2
SMILES
C[N+](C)(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C15H17NO6S2/c1-16(2,13-6-4-8-15(10-13)24(20,21)22)11-12-5-3-7-14(9-12)23(17,18)19/h3-10H,11H2,1-2H3,(H-,17,18,19,20,21,22)/p+1
InChIKey
JEEWLZCRLHSFQN-UHFFFAOYSA-O
Compound name
dimethyl-(3-sulfophenyl)-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

372.05756 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.06484 178.5
[M+Na]+ 395.04678 184.7
[M-H]- 371.05028 183.5
[M+NH4]+ 390.09138 189.4
[M+K]+ 411.02072 174.1
[M+H-H2O]+ 355.05482 174.0
[M+HCOO]- 417.05576 188.0
[M+CH3COO]- 431.07141 201.2
[M+Na-2H]- 393.03223 187.6
[M]+ 372.05701 180.3
[M]- 372.05811 180.3
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.