CID 7168197

Dtxsid80884683

Structural Information

Molecular Formula
C30H33ClO4
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C(=O)OC3=CC=C(C=C3)CCCCC)Cl
InChI
InChI=1S/C30H33ClO4/c1-3-5-7-9-22-11-15-24(16-12-22)29(32)35-26-19-20-27(28(31)21-26)30(33)34-25-17-13-23(14-18-25)10-8-6-4-2/h11-21H,3-10H2,1-2H3
InChIKey
SJIINSFMAXEDIM-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

492.20673 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.21401 223.9
[M+Na]+ 515.19595 228.7
[M-H]- 491.19945 232.3
[M+NH4]+ 510.24055 231.5
[M+K]+ 531.16989 221.8
[M+H-H2O]+ 475.20399 213.3
[M+HCOO]- 537.20493 238.6
[M+CH3COO]- 551.22058 240.1
[M+Na-2H]- 513.18140 220.1
[M]+ 492.20618 232.5
[M]- 492.20728 232.5
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