CID 3021947

Salicylic acid, 3,5-dipropyl-

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

24
Patents

222.1256 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 150.2
[M+Na]+ 245.11482 157.8
[M-H]- 221.11832 151.4
[M+NH4]+ 240.15942 167.8
[M+K]+ 261.08876 154.7
[M+H-H2O]+ 205.12286 144.8
[M+HCOO]- 267.12380 170.3
[M+CH3COO]- 281.13945 187.8
[M+Na-2H]- 243.10027 152.0
[M]+ 222.12505 152.0
[M]- 222.12615 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