CID 3034860

Disulfoisoctylphenol

Structural Information

Molecular Formula
C14H22O7S2
SMILES
CC(C)CCCCCC1=C(C=CC(=C1S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C14H22O7S2/c1-10(2)6-4-3-5-7-11-12(15)8-9-13(22(16,17)18)14(11)23(19,20)21/h8-10,15H,3-7H2,1-2H3,(H,16,17,18)(H,19,20,21)
InChIKey
PUPCNWZKEGTUHL-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(6-methylheptyl)benzene-1,2-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0807 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08798 179.0
[M+Na]+ 389.06992 184.2
[M-H]- 365.07342 177.5
[M+NH4]+ 384.11452 189.5
[M+K]+ 405.04386 178.9
[M+H-H2O]+ 349.07796 173.0
[M+HCOO]- 411.07890 184.2
[M+CH3COO]- 425.09455 204.2
[M+Na-2H]- 387.05537 179.1
[M]+ 366.08015 184.2
[M]- 366.08125 184.2
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.