CID 3042616

Brn 2004657

Structural Information

Molecular Formula
C20H31IO3
SMILES
CCCCCCOC(=O)OCC(CCCC)CC1=CC=C(C=C1)I
InChI
InChI=1S/C20H31IO3/c1-3-5-7-8-14-23-20(22)24-16-18(9-6-4-2)15-17-10-12-19(21)13-11-17/h10-13,18H,3-9,14-16H2,1-2H3
InChIKey
LHFWDBQOCNGYEW-UHFFFAOYSA-N
Compound name
hexyl 2-[(4-iodophenyl)methyl]hexyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.13177 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.13905 202.3
[M+Na]+ 469.12099 198.4
[M-H]- 445.12449 196.9
[M+NH4]+ 464.16559 211.0
[M+K]+ 485.09493 201.2
[M+H-H2O]+ 429.12903 190.4
[M+HCOO]- 491.12997 216.4
[M+CH3COO]- 505.14562 220.2
[M+Na-2H]- 467.10644 188.3
[M]+ 446.13122 205.6
[M]- 446.13232 205.6
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.