CID 7131045

1-cyanocyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
C1CCC(C1)(C#N)C(=O)O
InChI
InChI=1S/C7H9NO2/c8-5-7(6(9)10)3-1-2-4-7/h1-4H2,(H,9,10)
InChIKey
QNDGUJXCOJMPNP-UHFFFAOYSA-N
Compound name
1-cyanocyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

139.06332 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 130.6
[M+Na]+ 162.052538 139.9
[M-H]- 138.056044 132.8
[M+NH4]+ 157.097143 152.6
[M+K]+ 178.026478 136.9
[M+H-H2O]+ 122.060580 119.9
[M+HCOO]- 184.061521 148.5
[M+CH3COO]- 198.077171 181.8
[M+Na-2H]- 160.037986 135.0
[M]+ 139.06277142 123.0
[M]- 139.06386858 123.0
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