CID 17832846

2-(4-cyanophenyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC(C)(C1=CC=C(C=C1)C#N)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-11(2,10(13)14)9-5-3-8(7-12)4-6-9/h3-6H,1-2H3,(H,13,14)
InChIKey
FZGGHYKAYNGJJB-UHFFFAOYSA-N
Compound name
2-(4-cyanophenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

189.07898 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 145.7
[M+Na]+ 212.06820 155.2
[M-H]- 188.07170 148.1
[M+NH4]+ 207.11280 162.9
[M+K]+ 228.04214 152.4
[M+H-H2O]+ 172.07624 134.2
[M+HCOO]- 234.07718 162.9
[M+CH3COO]- 248.09283 193.6
[M+Na-2H]- 210.05365 150.4
[M]+ 189.07843 140.7
[M]- 189.07953 140.7
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