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

63
Patents

187.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.070596 139.2
[M+Na]+ 210.052538 155.3
[M-H]- 186.056044 147.1
[M+NH4]+ 205.097143 155.5
[M+K]+ 226.026478 148.3
[M+H-H2O]+ 170.060580 130.6
[M+HCOO]- 232.061521 159.9
[M+CH3COO]- 246.077171 194.4
[M+Na-2H]- 208.037986 146.8
[M]+ 187.06277142 138.3
[M]- 187.06386858 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