CID 3052162

(4-(2-thenoyl)-1-naphthyloxy)acetic acid

Structural Information

Molecular Formula
C17H12O4S
SMILES
C1=CC=C2C(=C1)C(=CC=C2OCC(=O)O)C(=O)C3=CC=CS3
InChI
InChI=1S/C17H12O4S/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/h1-9H,10H2,(H,18,19)
InChIKey
XZAAPAACNITPSZ-UHFFFAOYSA-N
Compound name
2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

312.04562 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.052896 170.0
[M+Na]+ 335.034838 178.8
[M-H]- 311.038344 177.2
[M+NH4]+ 330.079443 187.1
[M+K]+ 351.008778 174.4
[M+H-H2O]+ 295.042880 163.7
[M+HCOO]- 357.043821 188.1
[M+CH3COO]- 371.059471 200.1
[M+Na-2H]- 333.020286 171.5
[M]+ 312.04507142 175.7
[M]- 312.04616858 175.7
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