CID 3018638

2-ethylnaphthalene-1-sulfonic acid

Structural Information

Molecular Formula
C12H12O3S
SMILES
CCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)O
InChI
InChI=1S/C12H12O3S/c1-2-9-7-8-10-5-3-4-6-11(10)12(9)16(13,14)15/h3-8H,2H2,1H3,(H,13,14,15)
InChIKey
JCRMBLKUFLUWPU-UHFFFAOYSA-N
Compound name
2-ethylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

370
Patents

236.05072 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.057996 148.0
[M+Na]+ 259.039938 157.8
[M-H]- 235.043444 151.9
[M+NH4]+ 254.084543 167.1
[M+K]+ 275.013878 153.5
[M+H-H2O]+ 219.047980 142.8
[M+HCOO]- 281.048921 164.3
[M+CH3COO]- 295.064571 186.2
[M+Na-2H]- 257.025386 154.1
[M]+ 236.05017142 151.5
[M]- 236.05126858 151.5
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