CID 3052165

Acetic acid, ((5,6,7,8-tetrahydro-4-(2-thienylcarbonyl)-1-naphthalenyl)oxy)-

Structural Information

Molecular Formula
C17H16O4S
SMILES
C1CCC2=C(C=CC(=C2C1)C(=O)C3=CC=CS3)OCC(=O)O
InChI
InChI=1S/C17H16O4S/c18-16(19)10-21-14-8-7-13(11-4-1-2-5-12(11)14)17(20)15-6-3-9-22-15/h3,6-9H,1-2,4-5,10H2,(H,18,19)
InChIKey
PXOGHFJQVIEWOV-UHFFFAOYSA-N
Compound name
2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.07693 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08421 170.2
[M+Na]+ 339.06615 180.6
[M+NH4]+ 334.11075 178.1
[M+K]+ 355.04009 174.7
[M-H]- 315.06965 172.9
[M+Na-2H]- 337.05160 174.8
[M]+ 316.07638 172.7
[M]- 316.07748 172.7
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

patents stripe