CID 3052167

Acetic acid, ((2-bromo-4-(2-thienylcarbonyl)-1-naphthalenyl)oxy)-

Structural Information

Molecular Formula
C17H11BrO4S
SMILES
C1=CC=C2C(=C1)C(=CC(=C2OCC(=O)O)Br)C(=O)C3=CC=CS3
InChI
InChI=1S/C17H11BrO4S/c18-13-8-12(16(21)14-6-3-7-23-14)10-4-1-2-5-11(10)17(13)22-9-15(19)20/h1-8H,9H2,(H,19,20)
InChIKey
BTJBCKUIZOWOOH-UHFFFAOYSA-N
Compound name
2-[2-bromo-4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.95615 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.96343 175.2
[M+Na]+ 412.94537 187.5
[M-H]- 388.94887 184.9
[M+NH4]+ 407.98997 193.2
[M+K]+ 428.91931 175.5
[M+H-H2O]+ 372.95341 175.4
[M+HCOO]- 434.95435 191.1
[M+CH3COO]- 448.97000 209.7
[M+Na-2H]- 410.93082 177.7
[M]+ 389.95560 199.5
[M]- 389.95670 199.5
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.