CID 3736139

3-tert-butyl-5-methylsalicylic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

262
Patents

208.10994 Da
Monoisotopic Mass

5.3
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

No literature data available for this compound.

Patent stripe

patents stripe