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

20
Patents

192.11504 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 140.2
[M+Na]+ 215.104258 149.7
[M-H]- 191.107764 143.6
[M+NH4]+ 210.148863 160.2
[M+K]+ 231.078198 147.3
[M+H-H2O]+ 175.112300 135.4
[M+HCOO]- 237.113241 162.0
[M+CH3COO]- 251.128891 186.5
[M+Na-2H]- 213.089706 142.6
[M]+ 192.11449142 142.5
[M]- 192.11558858 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