CID 2811301

500025-29-6

Structural Information

Molecular Formula
C9H8N2O3S
SMILES
C1=CSC(=C1)C2=NOC(=N2)CCC(=O)O
InChI
InChI=1S/C9H8N2O3S/c12-8(13)4-3-7-10-9(11-14-7)6-2-1-5-15-6/h1-2,5H,3-4H2,(H,12,13)
InChIKey
KXJGVLSBXNIPCO-UHFFFAOYSA-N
Compound name
3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

10
Patents

224.02556 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.032836 145.0
[M+Na]+ 247.014778 155.8
[M-H]- 223.018284 150.2
[M+NH4]+ 242.059383 163.0
[M+K]+ 262.988718 154.3
[M+H-H2O]+ 207.022820 138.9
[M+HCOO]- 269.023761 164.2
[M+CH3COO]- 283.039411 180.9
[M+Na-2H]- 245.000226 146.6
[M]+ 224.02501142 150.9
[M]- 224.02610858 150.9
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