CID 43198

60075-69-6

Structural Information

Molecular Formula
C14H19IO3
SMILES
CCCC(CC)OC(=O)OCC1=CC=C(C=C1)I
InChI
InChI=1S/C14H19IO3/c1-3-5-13(4-2)18-14(16)17-10-11-6-8-12(15)9-7-11/h6-9,13H,3-5,10H2,1-2H3
InChIKey
VZYPHFGDCPTQEA-UHFFFAOYSA-N
Compound name
hexan-3-yl (4-iodophenyl)methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.0379 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04518 172.9
[M+Na]+ 385.02712 171.6
[M-H]- 361.03062 168.8
[M+NH4]+ 380.07172 185.1
[M+K]+ 401.00106 175.8
[M+H-H2O]+ 345.03516 162.4
[M+HCOO]- 407.03610 189.2
[M+CH3COO]- 421.05175 203.5
[M+Na-2H]- 383.01257 162.3
[M]+ 362.03735 174.3
[M]- 362.03845 174.3
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