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 145.3
[M+Na]+ 231.09916 153.1
[M-H]- 207.10266 146.9
[M+NH4]+ 226.14376 163.5
[M+K]+ 247.07310 150.8
[M+H-H2O]+ 191.10720 140.3
[M+HCOO]- 253.10814 164.7
[M+CH3COO]- 267.12379 185.8
[M+Na-2H]- 229.08461 146.5
[M]+ 208.10939 146.1
[M]- 208.11049 146.1
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.