CID 175399

Einecs 277-242-0

Structural Information

Molecular Formula
C14H14O7S2
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)O)OC2=CC(=CC(=C2)C)S(=O)(=O)O
InChI
InChI=1S/C14H14O7S2/c1-9-3-11(7-13(5-9)22(15,16)17)21-12-4-10(2)6-14(8-12)23(18,19)20/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKey
VGRKMGBGMTUWFI-UHFFFAOYSA-N
Compound name
3-methyl-5-(3-methyl-5-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

358.0181 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.02538 176.2
[M+Na]+ 381.00732 184.7
[M-H]- 357.01082 180.4
[M+NH4]+ 376.05192 187.8
[M+K]+ 396.98126 179.6
[M+H-H2O]+ 341.01536 169.6
[M+HCOO]- 403.01630 185.6
[M+CH3COO]- 417.03195 203.1
[M+Na-2H]- 378.99277 179.5
[M]+ 358.01755 181.8
[M]- 358.01865 181.8
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

No patent data available for this compound.