CID 21313488

37051-68-6

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1=CC(=C(C(=C1C)CC(=O)O)C)C
InChI
InChI=1S/C12H16O2/c1-7-5-8(2)10(4)11(9(7)3)6-12(13)14/h5H,6H2,1-4H3,(H,13,14)
InChIKey
CJALGXCLNXAAAC-UHFFFAOYSA-N
Compound name
2-(2,3,5,6-tetramethylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

192.11504 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 140.2
[M+Na]+ 215.10426 149.7
[M-H]- 191.10776 143.6
[M+NH4]+ 210.14886 160.2
[M+K]+ 231.07820 147.3
[M+H-H2O]+ 175.11230 135.4
[M+HCOO]- 237.11324 162.0
[M+CH3COO]- 251.12889 186.5
[M+Na-2H]- 213.08971 142.6
[M]+ 192.11449 142.5
[M]- 192.11559 142.5
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