CID 59556707

4-(1-cyanocyclopropyl)benzoic acid

Structural Information

Molecular Formula
C11H9NO2
SMILES
C1CC1(C#N)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H9NO2/c12-7-11(5-6-11)9-3-1-8(2-4-9)10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
PHSAWENOVYZOLS-UHFFFAOYSA-N
Compound name
4-(1-cyanocyclopropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

187.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07060 139.2
[M+Na]+ 210.05254 155.3
[M-H]- 186.05604 147.1
[M+NH4]+ 205.09714 155.5
[M+K]+ 226.02648 148.3
[M+H-H2O]+ 170.06058 130.6
[M+HCOO]- 232.06152 159.9
[M+CH3COO]- 246.07717 194.4
[M+Na-2H]- 208.03799 146.8
[M]+ 187.06277 138.3
[M]- 187.06387 138.3
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