CID 173828

61702-92-9

Structural Information

Molecular Formula
C20H28O3S
SMILES
CCCCCC1=CC2=CC=CC=C2C(=C1CCCCC)S(=O)(=O)O
InChI
InChI=1S/C20H28O3S/c1-3-5-7-11-16-15-17-12-9-10-14-19(17)20(24(21,22)23)18(16)13-8-6-4-2/h9-10,12,14-15H,3-8,11,13H2,1-2H3,(H,21,22,23)
InChIKey
ZHCSPYKWNQONPB-UHFFFAOYSA-N
Compound name
2,3-dipentylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

532
Patents

348.1759 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.18318 183.5
[M+Na]+ 371.16512 190.4
[M-H]- 347.16862 186.1
[M+NH4]+ 366.20972 198.1
[M+K]+ 387.13906 184.4
[M+H-H2O]+ 331.17316 176.8
[M+HCOO]- 393.17410 196.9
[M+CH3COO]- 407.18975 211.4
[M+Na-2H]- 369.15057 184.9
[M]+ 348.17535 190.0
[M]- 348.17645 190.0
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