CID 43203

N-hexyl p-iodophenethyl carbonate

Structural Information

Molecular Formula
C15H21IO3
SMILES
CCCCCCOC(=O)OCCC1=CC=C(C=C1)I
InChI
InChI=1S/C15H21IO3/c1-2-3-4-5-11-18-15(17)19-12-10-13-6-8-14(16)9-7-13/h6-9H,2-5,10-12H2,1H3
InChIKey
KAZKFUXBGSMSOQ-UHFFFAOYSA-N
Compound name
hexyl 2-(4-iodophenyl)ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

376.05353 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.060806 178.1
[M+Na]+ 399.042748 176.6
[M-H]- 375.046254 173.7
[M+NH4]+ 394.087353 189.7
[M+K]+ 415.016688 180.1
[M+H-H2O]+ 359.050790 167.2
[M+HCOO]- 421.051731 194.9
[M+CH3COO]- 435.067381 205.5
[M+Na-2H]- 397.028196 168.1
[M]+ 376.05298142 180.4
[M]- 376.05407858 180.4
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