CID 23361

3-tert-butyl-6-methylsalicylic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1=C(C(=C(C=C1)C(C)(C)C)O)C(=O)O
InChI
InChI=1S/C12H16O3/c1-7-5-6-8(12(2,3)4)10(13)9(7)11(14)15/h5-6,13H,1-4H3,(H,14,15)
InChIKey
JXQCUCDXLSGQNZ-UHFFFAOYSA-N
Compound name
3-tert-butyl-2-hydroxy-6-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

518
Patents

208.10994 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 144.8
[M+Na]+ 231.09916 153.4
[M-H]- 207.10266 146.7
[M+NH4]+ 226.14376 163.3
[M+K]+ 247.07310 151.1
[M+H-H2O]+ 191.10720 140.4
[M+HCOO]- 253.10814 163.7
[M+CH3COO]- 267.12379 184.6
[M+Na-2H]- 229.08461 148.1
[M]+ 208.10939 145.8
[M]- 208.11049 145.8
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