CID 43436813

Ethyl 2-chloro-5-(chlorosulfonyl)-4-fluorobenzoate

Structural Information

Molecular Formula
C9H7Cl2FO4S
SMILES
CCOC(=O)C1=CC(=C(C=C1Cl)F)S(=O)(=O)Cl
InChI
InChI=1S/C9H7Cl2FO4S/c1-2-16-9(13)5-3-8(17(11,14)15)7(12)4-6(5)10/h3-4H,2H2,1H3
InChIKey
RXDLTCUBZINLAI-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

299.94263 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.94991 151.1
[M+Na]+ 322.93185 162.6
[M-H]- 298.93535 154.5
[M+NH4]+ 317.97645 168.7
[M+K]+ 338.90579 157.6
[M+H-H2O]+ 282.93989 147.3
[M+HCOO]- 344.94083 158.9
[M+CH3COO]- 358.95648 195.8
[M+Na-2H]- 320.91730 152.8
[M]+ 299.94208 158.6
[M]- 299.94318 158.6
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