CID 2431658

2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetic acid

Structural Information

Molecular Formula
C14H12O2S
SMILES
C1CC2=CC=C(C3=CC=CC1=C23)SCC(=O)O
InChI
InChI=1S/C14H12O2S/c15-13(16)8-17-12-7-6-10-5-4-9-2-1-3-11(12)14(9)10/h1-3,6-7H,4-5,8H2,(H,15,16)
InChIKey
ILIYQPKGPUGGBV-UHFFFAOYSA-N
Compound name
2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.0558 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.063076 153.0
[M+Na]+ 267.045018 161.6
[M-H]- 243.048524 156.6
[M+NH4]+ 262.089623 174.7
[M+K]+ 283.018958 157.0
[M+H-H2O]+ 227.053060 148.2
[M+HCOO]- 289.054001 168.1
[M+CH3COO]- 303.069651 165.4
[M+Na-2H]- 265.030466 156.2
[M]+ 244.05525142 156.7
[M]- 244.05634858 156.7
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

No patent data available for this compound.