CID 47002988

Methyl 3-chloro-4-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula
C8H6Cl2O4S
SMILES
COC(=O)C1=CC(=C(C=C1)S(=O)(=O)Cl)Cl
InChI
InChI=1S/C8H6Cl2O4S/c1-14-8(11)5-2-3-7(6(9)4-5)15(10,12)13/h2-4H,1H3
InChIKey
WNVARFWSYISQGK-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-chlorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

267.93637 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.94365 146.1
[M+Na]+ 290.92559 157.1
[M-H]- 266.92909 150.7
[M+NH4]+ 285.97019 164.8
[M+K]+ 306.89953 152.7
[M+H-H2O]+ 250.93363 143.1
[M+HCOO]- 312.93457 155.2
[M+CH3COO]- 326.95022 189.0
[M+Na-2H]- 288.91104 149.3
[M]+ 267.93582 153.9
[M]- 267.93692 153.9
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

patents stripe