CID 1084438

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

Structural Information

Molecular Formula
C11H8N2O5S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN=C(O3)SCC(=O)O
InChI
InChI=1S/C11H8N2O5S/c14-9(15)4-19-11-13-12-10(18-11)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H,14,15)
InChIKey
ANWYZYDPQJWUFS-UHFFFAOYSA-N
Compound name
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

280.01538 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.02266 157.0
[M+Na]+ 303.00460 167.1
[M-H]- 279.00810 163.9
[M+NH4]+ 298.04920 170.9
[M+K]+ 318.97854 167.9
[M+H-H2O]+ 263.01264 152.2
[M+HCOO]- 325.01358 171.4
[M+CH3COO]- 339.02923 169.8
[M+Na-2H]- 300.99005 159.4
[M]+ 280.01483 164.1
[M]- 280.01593 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.