CID 3781298

5-tert-octylsalicylic acid

Structural Information

Molecular Formula
C15H22O3
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)C(=O)O
InChI
InChI=1S/C15H22O3/c1-14(2,3)9-15(4,5)10-6-7-12(16)11(8-10)13(17)18/h6-8,16H,9H2,1-5H3,(H,17,18)
InChIKey
MFSJUURIAOOSJR-UHFFFAOYSA-N
Compound name
2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

715
Patents

250.15689 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 158.3
[M+Na]+ 273.14611 165.0
[M-H]- 249.14961 159.5
[M+NH4]+ 268.19071 174.8
[M+K]+ 289.12005 162.5
[M+H-H2O]+ 233.15415 153.7
[M+HCOO]- 295.15509 174.6
[M+CH3COO]- 309.17074 192.9
[M+Na-2H]- 271.13156 161.7
[M]+ 250.15634 159.4
[M]- 250.15744 159.4
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