CID 165558608

2731008-64-1

Structural Information

Molecular Formula
C8H6N2O3
SMILES
C1CC1(C2=CC(=NO2)C#N)C(=O)O
InChI
InChI=1S/C8H6N2O3/c9-4-5-3-6(13-10-5)8(1-2-8)7(11)12/h3H,1-2H2,(H,11,12)
InChIKey
VWIJHBJLLGOCMO-UHFFFAOYSA-N
Compound name
1-(3-cyano-1,2-oxazol-5-yl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.03784 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 132.7
[M+Na]+ 201.027058 149.4
[M-H]- 177.030564 139.6
[M+NH4]+ 196.071663 148.3
[M+K]+ 217.000998 144.3
[M+H-H2O]+ 161.035100 123.2
[M+HCOO]- 223.036041 152.5
[M+CH3COO]- 237.051691 190.8
[M+Na-2H]- 199.012506 140.5
[M]+ 178.03729142 133.5
[M]- 178.03838858 133.5
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.