CID 86245

Sec-butylnaphthalenesulfonic acid

Structural Information

Molecular Formula
C14H16O3S
SMILES
CCC(C)C1=CC2=CC=CC=C2C(=C1)S(=O)(=O)O
InChI
InChI=1S/C14H16O3S/c1-3-10(2)12-8-11-6-4-5-7-13(11)14(9-12)18(15,16)17/h4-10H,3H2,1-2H3,(H,15,16,17)
InChIKey
LNUMHIKQPHWQFR-UHFFFAOYSA-N
Compound name
3-butan-2-ylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

264.082 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08928 156.7
[M+Na]+ 287.07122 165.2
[M-H]- 263.07472 160.2
[M+NH4]+ 282.11582 174.5
[M+K]+ 303.04516 161.0
[M+H-H2O]+ 247.07926 151.2
[M+HCOO]- 309.08020 171.2
[M+CH3COO]- 323.09585 193.1
[M+Na-2H]- 285.05667 160.8
[M]+ 264.08145 160.3
[M]- 264.08255 160.3
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