CID 3042617

Carbonic acid, (3-iodophenyl)methyl octyl ester

Structural Information

Molecular Formula
C16H23IO3
SMILES
CCCCCCCCOC(=O)OCC1=CC(=CC=C1)I
InChI
InChI=1S/C16H23IO3/c1-2-3-4-5-6-7-11-19-16(18)20-13-14-9-8-10-15(17)12-14/h8-10,12H,2-7,11,13H2,1H3
InChIKey
URZZTNWVBJWZGE-UHFFFAOYSA-N
Compound name
(3-iodophenyl)methyl octyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.06918 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07646 183.0
[M+Na]+ 413.05840 181.0
[M-H]- 389.06190 178.4
[M+NH4]+ 408.10300 194.1
[M+K]+ 429.03234 184.3
[M+H-H2O]+ 373.06644 171.9
[M+HCOO]- 435.06738 199.5
[M+CH3COO]- 449.08303 208.3
[M+Na-2H]- 411.04385 172.4
[M]+ 390.06863 185.6
[M]- 390.06973 185.6
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

patents stripe