CID 367945

Nsc638149

Structural Information

Molecular Formula
C18H14O2S
SMILES
C1=CC2=C3C(=C1)C4=C(C3=CC=C2)SC(=C4)CCCC(=O)O
InChI
InChI=1S/C18H14O2S/c19-16(20)9-3-6-12-10-15-13-7-1-4-11-5-2-8-14(17(11)13)18(15)21-12/h1-2,4-5,7-8,10H,3,6,9H2,(H,19,20)
InChIKey
HEOZHPHHDIDGAJ-UHFFFAOYSA-N
Compound name
4-acenaphthyleno[2,1-b]thiophen-8-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.07144 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07872 168.3
[M+Na]+ 317.06066 179.4
[M-H]- 293.06416 174.1
[M+NH4]+ 312.10526 191.2
[M+K]+ 333.03460 173.7
[M+H-H2O]+ 277.06870 164.3
[M+HCOO]- 339.06964 185.6
[M+CH3COO]- 353.08529 181.2
[M+Na-2H]- 315.04611 170.8
[M]+ 294.07089 176.5
[M]- 294.07199 176.5
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.