CID 175614

94442-17-8

Structural Information

Molecular Formula
C21H26O2
SMILES
CCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC
InChI
InChI=1S/C21H26O2/c1-4-6-17-7-11-19(12-8-17)21(22)23-20-13-9-18(10-14-20)15-16(3)5-2/h7-14,16H,4-6,15H2,1-3H3/t16-/m0/s1
InChIKey
ZBKMFXVASLCFKC-INIZCTEOSA-N
Compound name
[4-[(2S)-2-methylbutyl]phenyl] 4-propylbenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

310.19327 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 177.6
[M+Na]+ 333.18249 182.7
[M-H]- 309.18599 183.5
[M+NH4]+ 328.22709 192.2
[M+K]+ 349.15643 178.7
[M+H-H2O]+ 293.19053 169.2
[M+HCOO]- 355.19147 198.2
[M+CH3COO]- 369.20712 209.5
[M+Na-2H]- 331.16794 177.9
[M]+ 310.19272 180.7
[M]- 310.19382 180.7
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

No patent data available for this compound.