CID 118251

Benzeneacetic acid, alpha-cyano-alpha-ethyl-

Structural Information

Molecular Formula
C11H11NO2
SMILES
CCC(C#N)(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-2-11(8-12,10(13)14)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H,13,14)
InChIKey
YJYUGDDGQDEDIY-UHFFFAOYSA-N
Compound name
2-cyano-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

244
Patents

189.07898 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 146.5
[M+Na]+ 212.06820 155.2
[M-H]- 188.07170 148.5
[M+NH4]+ 207.11280 163.3
[M+K]+ 228.04214 152.2
[M+H-H2O]+ 172.07624 134.6
[M+HCOO]- 234.07718 163.7
[M+CH3COO]- 248.09283 192.6
[M+Na-2H]- 210.05365 151.7
[M]+ 189.07843 141.1
[M]- 189.07953 141.1
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

No patent data available for this compound.