CID 361304

Nsc624251

Structural Information

Molecular Formula
C18H14O3S
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2S(=O)(=O)CC#CCO
InChI
InChI=1S/C18H14O3S/c19-11-5-6-12-22(20,21)18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18/h1-4,7-10,13,19H,11-12H2
InChIKey
LXZNPMIFLRBJAN-UHFFFAOYSA-N
Compound name
4-anthracen-9-ylsulfonylbut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.06638 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07366 184.3
[M+Na]+ 333.05560 197.3
[M-H]- 309.05910 187.2
[M+NH4]+ 328.10020 199.4
[M+K]+ 349.02954 187.8
[M+H-H2O]+ 293.06364 172.4
[M+HCOO]- 355.06458 194.5
[M+CH3COO]- 369.08023 193.6
[M+Na-2H]- 331.04105 188.9
[M]+ 310.06583 183.1
[M]- 310.06693 183.1
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.