CID 81697428

2228889-33-4

Structural Information

Molecular Formula
C6H7NO3
SMILES
C1C(CC1(C#N)O)C(=O)O
InChI
InChI=1S/C6H7NO3/c7-3-6(10)1-4(2-6)5(8)9/h4,10H,1-2H2,(H,8,9)
InChIKey
KXRISASIKODCLE-UHFFFAOYSA-N
Compound name
3-cyano-3-hydroxycyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

141.04259 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.049866 126.0
[M+Na]+ 164.031808 133.9
[M-H]- 140.035314 127.8
[M+NH4]+ 159.076413 140.1
[M+K]+ 180.005748 136.4
[M+H-H2O]+ 124.039850 112.0
[M+HCOO]- 186.040791 142.0
[M+CH3COO]- 200.056441 184.7
[M+Na-2H]- 162.017256 131.0
[M]+ 141.04204142 127.5
[M]- 141.04313858 127.5
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

patents stripe