CID 109128

Naphthalenesulfonic acid, dipentyl-

Structural Information

Molecular Formula
C20H28O3S
SMILES
CC(C)CCC1=C2C(=CC=C(C2=CC=C1)S(=O)(=O)O)CCC(C)C
InChI
InChI=1S/C20H28O3S/c1-14(2)8-10-16-6-5-7-18-19(24(21,22)23)13-12-17(20(16)18)11-9-15(3)4/h5-7,12-15H,8-11H2,1-4H3,(H,21,22,23)
InChIKey
DFAQYSMANFEAHX-UHFFFAOYSA-N
Compound name
4,5-bis(3-methylbutyl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1759 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.18318 182.5
[M+Na]+ 371.16512 188.6
[M-H]- 347.16862 185.1
[M+NH4]+ 366.20972 196.9
[M+K]+ 387.13906 183.9
[M+H-H2O]+ 331.17316 176.1
[M+HCOO]- 393.17410 193.8
[M+CH3COO]- 407.18975 213.1
[M+Na-2H]- 369.15057 181.9
[M]+ 348.17535 187.9
[M]- 348.17645 187.9
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