CID 3052177

Butanoic acid, 4-((4-(2-thienylcarbonyl)-1-naphthalenyl)oxy)-

Structural Information

Molecular Formula
C19H16O4S
SMILES
C1=CC=C2C(=C1)C(=CC=C2OCCCC(=O)O)C(=O)C3=CC=CS3
InChI
InChI=1S/C19H16O4S/c20-18(21)8-3-11-23-16-10-9-15(13-5-1-2-6-14(13)16)19(22)17-7-4-12-24-17/h1-2,4-7,9-10,12H,3,8,11H2,(H,20,21)
InChIKey
DUXHURUFMWCPIZ-UHFFFAOYSA-N
Compound name
4-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.07693 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.084206 179.1
[M+Na]+ 363.066148 187.0
[M-H]- 339.069654 185.9
[M+NH4]+ 358.110753 195.0
[M+K]+ 379.040088 182.1
[M+H-H2O]+ 323.074190 172.3
[M+HCOO]- 385.075131 196.5
[M+CH3COO]- 399.090781 205.9
[M+Na-2H]- 361.051596 179.6
[M]+ 340.07638142 185.4
[M]- 340.07747858 185.4
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.