CID 21932727

76025-60-0

Structural Information

Molecular Formula
C21H32O2
SMILES
CCCCCC1=CC=C(C=C1)OC(=O)C2CCC(CC2)CCC
InChI
InChI=1S/C21H32O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h11-12,15-17,19H,3-10,13-14H2,1-2H3
InChIKey
ASFHPAUFWGSVGY-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

316.24023 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 181.5
[M+Na]+ 339.22945 183.8
[M-H]- 315.23295 186.2
[M+NH4]+ 334.27405 195.7
[M+K]+ 355.20339 179.9
[M+H-H2O]+ 299.23749 173.1
[M+HCOO]- 361.23843 198.8
[M+CH3COO]- 375.25408 209.7
[M+Na-2H]- 337.21490 180.1
[M]+ 316.23968 180.9
[M]- 316.24078 180.9
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