CID 129673055

2-hexyl-5-heptylresorcinol

Structural Information

Molecular Formula
C19H32O2
SMILES
CCCCCCCC1=CC(=C(C(=C1)O)CCCCCC)O
InChI
InChI=1S/C19H32O2/c1-3-5-7-9-10-12-16-14-18(20)17(19(21)15-16)13-11-8-6-4-2/h14-15,20-21H,3-13H2,1-2H3
InChIKey
KLAVUSHQLJDZCS-UHFFFAOYSA-N
Compound name
5-heptyl-2-hexylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

292.24023 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.24751 175.9
[M+Na]+ 315.22945 180.9
[M-H]- 291.23295 175.8
[M+NH4]+ 310.27405 190.8
[M+K]+ 331.20339 175.8
[M+H-H2O]+ 275.23749 169.2
[M+HCOO]- 337.23843 194.5
[M+CH3COO]- 351.25408 203.7
[M+Na-2H]- 313.21490 175.6
[M]+ 292.23968 179.7
[M]- 292.24078 179.7
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