CID 235117

2-benzylidenebutanoic acid

Structural Information

Molecular Formula
C11H12O2
SMILES
CCC(=CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H12O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)
InChIKey
RUETZBUVTWCCIZ-UHFFFAOYSA-N
Compound name
2-benzylidenebutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

716
Patents

176.08372 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09100 138.3
[M+Na]+ 199.07294 144.6
[M-H]- 175.07644 140.4
[M+NH4]+ 194.11754 157.6
[M+K]+ 215.04688 142.1
[M+H-H2O]+ 159.08098 132.8
[M+HCOO]- 221.08192 159.7
[M+CH3COO]- 235.09757 178.0
[M+Na-2H]- 197.05839 142.5
[M]+ 176.08317 137.2
[M]- 176.08427 137.2
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