CID 21649183

2-(3-ethylphenyl)acetic acid

Structural Information

Molecular Formula
C10H12O2
SMILES
CCC1=CC(=CC=C1)CC(=O)O
InChI
InChI=1S/C10H12O2/c1-2-8-4-3-5-9(6-8)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
GJMPAFQIQOEENG-UHFFFAOYSA-N
Compound name
2-(3-ethylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

164.08372 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.090996 133.9
[M+Na]+ 187.072938 141.4
[M-H]- 163.076444 136.4
[M+NH4]+ 182.117543 154.0
[M+K]+ 203.046878 139.3
[M+H-H2O]+ 147.080980 128.6
[M+HCOO]- 209.081921 156.3
[M+CH3COO]- 223.097571 176.8
[M+Na-2H]- 185.058386 139.2
[M]+ 164.08317142 134.2
[M]- 164.08426858 134.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe