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]+ 245.06308 153.0
[M+Na]+ 267.04502 161.6
[M-H]- 243.04852 156.6
[M+NH4]+ 262.08962 174.7
[M+K]+ 283.01896 157.0
[M+H-H2O]+ 227.05306 148.2
[M+HCOO]- 289.05400 168.1
[M+CH3COO]- 303.06965 165.4
[M+Na-2H]- 265.03047 156.2
[M]+ 244.05525 156.7
[M]- 244.05635 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.