CID 11682982

875050-49-0

Structural Information

Molecular Formula
C17H15IO4
SMILES
COC(=O)CC1=CC(=C(C=C1)OCC2=CC=CC=C2I)C=O
InChI
InChI=1S/C17H15IO4/c1-21-17(20)9-12-6-7-16(14(8-12)10-19)22-11-13-4-2-3-5-15(13)18/h2-8,10H,9,11H2,1H3
InChIKey
SKKVZQIOYBZXBO-UHFFFAOYSA-N
Compound name
methyl 2-[3-formyl-4-[(2-iodophenyl)methoxy]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

410.0015 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.00878 180.4
[M+Na]+ 432.99072 180.8
[M-H]- 408.99422 179.6
[M+NH4]+ 428.03532 190.4
[M+K]+ 448.96466 183.6
[M+H-H2O]+ 392.99876 168.4
[M+HCOO]- 454.99970 198.2
[M+CH3COO]- 469.01535 211.2
[M+Na-2H]- 430.97617 170.8
[M]+ 410.00095 182.1
[M]- 410.00205 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe