CID 361305

Nsc624252

Structural Information

Molecular Formula
C14H12O3S
SMILES
C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)CC#CCO
InChI
InChI=1S/C14H12O3S/c15-9-3-4-10-18(16,17)14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11,15H,9-10H2
InChIKey
HHSZEVIEJRFCSF-UHFFFAOYSA-N
Compound name
4-naphthalen-2-ylsulfonylbut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.05072 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.057996 168.2
[M+Na]+ 283.039938 179.6
[M-H]- 259.043444 170.4
[M+NH4]+ 278.084543 184.2
[M+K]+ 299.013878 172.6
[M+H-H2O]+ 243.047980 156.9
[M+HCOO]- 305.048921 178.7
[M+CH3COO]- 319.064571 195.5
[M+Na-2H]- 281.025386 171.8
[M]+ 260.05017142 165.4
[M]- 260.05126858 165.4
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

No patent data available for this compound.