CID 3021947

2-hydroxy-3,5-dipropylbenzoic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCC1=CC(=C(C(=C1)C(=O)O)O)CCC
InChI
InChI=1S/C13H18O3/c1-3-5-9-7-10(6-4-2)12(14)11(8-9)13(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKey
KVCPPIKXRFZKCA-UHFFFAOYSA-N
Compound name
2-hydroxy-3,5-dipropylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

222.1256 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 150.2
[M+Na]+ 245.114818 157.8
[M-H]- 221.118324 151.4
[M+NH4]+ 240.159423 167.8
[M+K]+ 261.088758 154.7
[M+H-H2O]+ 205.122860 144.8
[M+HCOO]- 267.123801 170.3
[M+CH3COO]- 281.139451 187.8
[M+Na-2H]- 243.100266 152.0
[M]+ 222.12505142 152.0
[M]- 222.12614858 152.0
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