CID 9484326

2-{[5-(naphthalen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C14H10N2O3S
SMILES
C1=CC=C2C=C(C=CC2=C1)C3=NN=C(O3)SCC(=O)O
InChI
InChI=1S/C14H10N2O3S/c17-12(18)8-20-14-16-15-13(19-14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,17,18)
InChIKey
BZUCBECNLJAGCX-UHFFFAOYSA-N
Compound name
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0412 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04848 160.8
[M+Na]+ 309.03042 171.7
[M-H]- 285.03392 166.4
[M+NH4]+ 304.07502 175.4
[M+K]+ 325.00436 167.8
[M+H-H2O]+ 269.03846 153.6
[M+HCOO]- 331.03940 177.3
[M+CH3COO]- 345.05505 173.2
[M+Na-2H]- 307.01587 165.0
[M]+ 286.04065 166.8
[M]- 286.04175 166.8
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.