CID 20447

3-methyl-2-phenylbut-2-enoic acid

Structural Information

Molecular Formula
C11H12O2
SMILES
CC(=C(C1=CC=CC=C1)C(=O)O)C
InChI
InChI=1S/C11H12O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,12,13)
InChIKey
FDUUZPAQWRCHOZ-UHFFFAOYSA-N
Compound name
3-methyl-2-phenylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

176.08372 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09100 139.1
[M+Na]+ 199.07294 150.3
[M+NH4]+ 194.11754 146.6
[M+K]+ 215.04688 145.3
[M-H]- 175.07644 139.8
[M+Na-2H]- 197.05839 144.5
[M]+ 176.08317 140.6
[M]- 176.08427 140.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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