CID 3042615

Brn 1998545

Structural Information

Molecular Formula
C18H27IO3
SMILES
CCCCCCOC(=O)OCC(CC)CC1=CC=C(C=C1)I
InChI
InChI=1S/C18H27IO3/c1-3-5-6-7-12-21-18(20)22-14-15(4-2)13-16-8-10-17(19)11-9-16/h8-11,15H,3-7,12-14H2,1-2H3
InChIKey
WWDYYHZBWDYDIJ-UHFFFAOYSA-N
Compound name
hexyl 2-[(4-iodophenyl)methyl]butyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1005 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.10778 192.6
[M+Na]+ 441.08972 189.5
[M-H]- 417.09322 187.6
[M+NH4]+ 436.13432 202.5
[M+K]+ 457.06366 192.8
[M+H-H2O]+ 401.09776 181.2
[M+HCOO]- 463.09870 207.4
[M+CH3COO]- 477.11435 214.7
[M+Na-2H]- 439.07517 179.7
[M]+ 418.09995 195.2
[M]- 418.10105 195.2
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.