CID 4383016

3-formyl-2,4,6-trimethylbenzoic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1=CC(=C(C(=C1C=O)C)C(=O)O)C
InChI
InChI=1S/C11H12O3/c1-6-4-7(2)10(11(13)14)8(3)9(6)5-12/h4-5H,1-3H3,(H,13,14)
InChIKey
PYGBICXCVJEFME-UHFFFAOYSA-N
Compound name
3-formyl-2,4,6-trimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

192.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 137.1
[M+Na]+ 215.06786 147.3
[M-H]- 191.07136 140.7
[M+NH4]+ 210.11246 157.0
[M+K]+ 231.04180 145.0
[M+H-H2O]+ 175.07590 132.3
[M+HCOO]- 237.07684 159.6
[M+CH3COO]- 251.09249 184.7
[M+Na-2H]- 213.05331 140.1
[M]+ 192.07809 139.8
[M]- 192.07919 139.8
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