CID 30235

2-methyl-5-sec-butylsalicylic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CCC(C)C1=C(C(=C(C=C1)C)C(=O)O)O
InChI
InChI=1S/C12H16O3/c1-4-7(2)9-6-5-8(3)10(11(9)13)12(14)15/h5-7,13H,4H2,1-3H3,(H,14,15)
InChIKey
FGQITUMQTPTWMB-UHFFFAOYSA-N
Compound name
3-butan-2-yl-2-hydroxy-6-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 146.6
[M+Na]+ 231.09916 158.0
[M+NH4]+ 226.14376 153.4
[M+K]+ 247.07310 153.5
[M-H]- 207.10266 146.8
[M+Na-2H]- 229.08461 150.5
[M]+ 208.10939 148.1
[M]- 208.11049 148.1
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

No patent data available for this compound.