CID 865834

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

Structural Information

Molecular Formula
C10H7ClN2O3S
SMILES
C1=CC(=CC=C1C2=NN=C(O2)SCC(=O)O)Cl
InChI
InChI=1S/C10H7ClN2O3S/c11-7-3-1-6(2-4-7)9-12-13-10(16-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKey
URXRQPSQQUXGHW-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

269.9866 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.99388 153.8
[M+Na]+ 292.97582 164.4
[M-H]- 268.97932 158.4
[M+NH4]+ 288.02042 168.9
[M+K]+ 308.94976 160.7
[M+H-H2O]+ 252.98386 147.4
[M+HCOO]- 314.98480 165.6
[M+CH3COO]- 329.00045 188.7
[M+Na-2H]- 290.96127 155.5
[M]+ 269.98605 159.8
[M]- 269.98715 159.8
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

patents stripe