CID 5744789

Niosh/et4900000

Structural Information

Molecular Formula
C13H17IO3
SMILES
CCOC(=O)CCCC1=CC(=C(C=C1)OC)I
InChI
InChI=1S/C13H17IO3/c1-3-17-13(15)6-4-5-10-7-8-12(16-2)11(14)9-10/h7-9H,3-6H2,1-2H3
InChIKey
XGFMHOOMBGWJDS-UHFFFAOYSA-N
Compound name
ethyl 4-(3-iodo-4-methoxyphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.02225 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.02953 166.7
[M+Na]+ 371.01147 166.8
[M-H]- 347.01497 163.1
[M+NH4]+ 366.05607 179.7
[M+K]+ 386.98541 170.9
[M+H-H2O]+ 331.01951 156.5
[M+HCOO]- 393.02045 184.3
[M+CH3COO]- 407.03610 201.6
[M+Na-2H]- 368.99692 157.3
[M]+ 348.02170 168.9
[M]- 348.02280 168.9
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.