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

239
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

literature stripe

Patent stripe

patents stripe