CID 50998165

3-ethyl-5-methylbenzoic acid

Structural Information

Molecular Formula
C10H12O2
SMILES
CCC1=CC(=CC(=C1)C)C(=O)O
InChI
InChI=1S/C10H12O2/c1-3-8-4-7(2)5-9(6-8)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKey
HMYMBGCKYVFVIW-UHFFFAOYSA-N
Compound name
3-ethyl-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

164.08372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.090996 132.9
[M+Na]+ 187.072938 141.4
[M-H]- 163.076444 135.8
[M+NH4]+ 182.117543 153.4
[M+K]+ 203.046878 139.4
[M+H-H2O]+ 147.080980 127.9
[M+HCOO]- 209.081921 155.4
[M+CH3COO]- 223.097571 178.0
[M+Na-2H]- 185.058386 137.6
[M]+ 164.08317142 133.7
[M]- 164.08426858 133.7
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