CID 3052171

Acetic acid, ((4-(3-thienylcarbonyl)-1-naphthalenyl)oxy)-

Structural Information

Molecular Formula
C17H12O4S
SMILES
C1=CC=C2C(=C1)C(=CC=C2OCC(=O)O)C(=O)C3=CSC=C3
InChI
InChI=1S/C17H12O4S/c18-16(19)9-21-15-6-5-14(12-3-1-2-4-13(12)15)17(20)11-7-8-22-10-11/h1-8,10H,9H2,(H,18,19)
InChIKey
HIWLTQJPMGMUKP-UHFFFAOYSA-N
Compound name
2-[4-(thiophene-3-carbonyl)naphthalen-1-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

312.04562 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.05290 170.0
[M+Na]+ 335.03484 178.8
[M-H]- 311.03834 177.2
[M+NH4]+ 330.07944 187.1
[M+K]+ 351.00878 174.4
[M+H-H2O]+ 295.04288 163.7
[M+HCOO]- 357.04382 188.1
[M+CH3COO]- 371.05947 200.1
[M+Na-2H]- 333.02029 171.5
[M]+ 312.04507 175.7
[M]- 312.04617 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