CID 3015535

Dimethylnaphthalenesulfonic acid sodium salt

Structural Information

Molecular Formula
C12H12O3S
SMILES
CC1=CC2=CC=CC=C2C(=C1C)S(=O)(=O)O
InChI
InChI=1S/C12H12O3S/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)
InChIKey
SDRWSOSZWGTKEF-UHFFFAOYSA-N
Compound name
2,3-dimethylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1138
Patents

236.05072 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.05800 147.4
[M+Na]+ 259.03994 158.0
[M-H]- 235.04344 151.7
[M+NH4]+ 254.08454 166.8
[M+K]+ 275.01388 153.8
[M+H-H2O]+ 219.04798 142.4
[M+HCOO]- 281.04892 163.6
[M+CH3COO]- 295.06457 187.5
[M+Na-2H]- 257.02539 152.9
[M]+ 236.05017 151.3
[M]- 236.05127 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe