CID 71229

Dicresulene

Structural Information

Molecular Formula
C15H16O8S2
SMILES
CC1=CC(=C(C=C1CC2=CC(=C(C=C2C)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C15H16O8S2/c1-8-3-12(16)14(24(18,19)20)6-10(8)5-11-7-15(25(21,22)23)13(17)4-9(11)2/h3-4,6-7,16-17H,5H2,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKey
CRLWISMVRNPGKN-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

35
Patents

388.02866 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.035936 181.4
[M+Na]+ 411.017878 189.2
[M-H]- 387.021384 182.9
[M+NH4]+ 406.062483 190.5
[M+K]+ 426.991818 183.3
[M+H-H2O]+ 371.025920 175.2
[M+HCOO]- 433.026861 187.5
[M+CH3COO]- 447.042511 207.0
[M+Na-2H]- 409.003326 183.1
[M]+ 388.02811142 186.0
[M]- 388.02920858 186.0
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