CID 19024

3508-94-9

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(C)C(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
InChIKey
HDLQGISFYDYWFJ-UHFFFAOYSA-N
Compound name
3-methyl-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

455
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 139.5
[M+Na]+ 201.08860 145.1
[M-H]- 177.09210 141.6
[M+NH4]+ 196.13320 158.6
[M+K]+ 217.06254 143.7
[M+H-H2O]+ 161.09664 133.9
[M+HCOO]- 223.09758 159.6
[M+CH3COO]- 237.11323 180.5
[M+Na-2H]- 199.07405 142.4
[M]+ 178.09883 138.5
[M]- 178.09993 138.5
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