CID 2794613

Methyl 3-(chlorosulfonyl)-4-methoxybenzoate

Structural Information

Molecular Formula
C9H9ClO5S
SMILES
COC1=C(C=C(C=C1)C(=O)OC)S(=O)(=O)Cl
InChI
InChI=1S/C9H9ClO5S/c1-14-7-4-3-6(9(11)15-2)5-8(7)16(10,12)13/h3-5H,1-2H3
InChIKey
FKAIQWMEWVOGDP-UHFFFAOYSA-N
Compound name
methyl 3-chlorosulfonyl-4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

263.98593 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.993206 148.5
[M+Na]+ 286.975148 158.8
[M-H]- 262.978654 153.4
[M+NH4]+ 282.019753 166.9
[M+K]+ 302.949088 155.9
[M+H-H2O]+ 246.983190 144.2
[M+HCOO]- 308.984131 162.5
[M+CH3COO]- 322.999781 189.5
[M+Na-2H]- 284.960596 152.0
[M]+ 263.98538142 157.3
[M]- 263.98647858 157.3
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