CID 59423635

915095-87-3

Structural Information

Molecular Formula
C17H14ClIO3
SMILES
C1COC[C@H]1OC2=CC=C(C=C2)C(=O)C3=C(C=CC(=C3)I)Cl
InChI
InChI=1S/C17H14ClIO3/c18-16-6-3-12(19)9-15(16)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1
InChIKey
WBBJCIOCSVFCNI-AWEZNQCLSA-N
Compound name
(2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

427.96762 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.97490 180.7
[M+Na]+ 450.95684 181.2
[M-H]- 426.96034 183.1
[M+NH4]+ 446.00144 191.0
[M+K]+ 466.93078 183.0
[M+H-H2O]+ 410.96488 169.8
[M+HCOO]- 472.96582 192.3
[M+CH3COO]- 486.98147 210.7
[M+Na-2H]- 448.94229 169.8
[M]+ 427.96707 180.2
[M]- 427.96817 180.2
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