CID 3015536

Isopropylnaphthalenesulphonic acid

Structural Information

Molecular Formula
C13H14O3S
SMILES
CC(C)C1=C(C2=CC=CC=C2C=C1)S(=O)(=O)O
InChI
InChI=1S/C13H14O3S/c1-9(2)11-8-7-10-5-3-4-6-12(10)13(11)17(14,15)16/h3-9H,1-2H3,(H,14,15,16)
InChIKey
ZTFYJIXFKGPCHV-UHFFFAOYSA-N
Compound name
2-propan-2-ylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2421
Patents

250.06636 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.07364 152.1
[M+Na]+ 273.05558 161.0
[M-H]- 249.05908 155.9
[M+NH4]+ 268.10018 170.5
[M+K]+ 289.02952 157.2
[M+H-H2O]+ 233.06362 146.9
[M+HCOO]- 295.06456 167.0
[M+CH3COO]- 309.08021 190.1
[M+Na-2H]- 271.04103 156.7
[M]+ 250.06581 155.4
[M]- 250.06691 155.4
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