CID 40424364

Ethyl 2-chloro-5-iodobenzoate

Structural Information

Molecular Formula
C9H8ClIO2
SMILES
CCOC(=O)C1=C(C=CC(=C1)I)Cl
InChI
InChI=1S/C9H8ClIO2/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5H,2H2,1H3
InChIKey
YKRGIJMFCRDMOU-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-5-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

309.92575 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.93303 146.3
[M+Na]+ 332.91497 149.0
[M-H]- 308.91847 143.3
[M+NH4]+ 327.95957 161.8
[M+K]+ 348.88891 151.6
[M+H-H2O]+ 292.92301 138.1
[M+HCOO]- 354.92395 160.9
[M+CH3COO]- 368.93960 192.0
[M+Na-2H]- 330.90042 139.1
[M]+ 309.92520 147.8
[M]- 309.92630 147.8
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