CID 13234

51018-80-5

Structural Information

Molecular Formula
C11H14O2
SMILES
CCC(C)(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H14O2/c1-3-11(2,10(12)13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,12,13)
InChIKey
IDZLDUPVMGWZLD-UHFFFAOYSA-N
Compound name
2-methyl-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

196
Patents

178.09938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 138.8
[M+Na]+ 201.08860 145.4
[M-H]- 177.09210 141.1
[M+NH4]+ 196.13320 158.2
[M+K]+ 217.06254 143.5
[M+H-H2O]+ 161.09664 133.7
[M+HCOO]- 223.09758 159.4
[M+CH3COO]- 237.11323 179.0
[M+Na-2H]- 199.07405 145.0
[M]+ 178.09883 138.7
[M]- 178.09993 138.7
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