CID 21540878

1-cyanocyclobutanecarboxylic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
C1CC(C1)(C#N)C(=O)O
InChI
InChI=1S/C6H7NO2/c7-4-6(5(8)9)2-1-3-6/h1-3H2,(H,8,9)
InChIKey
UMPNPEAXNWBDME-UHFFFAOYSA-N
Compound name
1-cyanocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

125.047676 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 122.3
[M+Na]+ 148.03689 130.1
[M-H]- 124.04040 125.2
[M+NH4]+ 143.08150 137.5
[M+K]+ 164.01083 132.6
[M+H-H2O]+ 108.04494 108.1
[M+HCOO]- 170.04588 139.6
[M+CH3COO]- 184.06153 184.1
[M+Na-2H]- 146.02234 128.4
[M]+ 125.04713 123.9
[M]- 125.04822 123.9
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