CID 18995

Exiproben

Structural Information

Molecular Formula
C16H24O5
SMILES
CCCCCCOCC(COC1=CC=CC=C1C(=O)O)O
InChI
InChI=1S/C16H24O5/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19)
InChIKey
YTPJKQPMTSNTGI-UHFFFAOYSA-N
Compound name
2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

148
Patents

296.16238 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.169656 171.2
[M+Na]+ 319.151598 174.9
[M-H]- 295.155104 170.9
[M+NH4]+ 314.196203 184.7
[M+K]+ 335.125538 172.8
[M+H-H2O]+ 279.159640 164.0
[M+HCOO]- 341.160581 189.6
[M+CH3COO]- 355.176231 199.4
[M+Na-2H]- 317.137046 171.5
[M]+ 296.16183142 175.4
[M]- 296.16292858 175.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe