CID 18434619

215648-56-9

Structural Information

Molecular Formula
C9H9ClO5S
SMILES
COC1=CC=CC(=C1S(=O)(=O)Cl)C(=O)OC
InChI
InChI=1S/C9H9ClO5S/c1-14-7-5-3-4-6(9(11)15-2)8(7)16(10,12)13/h3-5H,1-2H3
InChIKey
HMJLICZVJHBGIN-UHFFFAOYSA-N
Compound name
methyl 2-chlorosulfonyl-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

263.98593 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.99321 148.5
[M+Na]+ 286.97515 158.8
[M-H]- 262.97865 153.4
[M+NH4]+ 282.01975 166.9
[M+K]+ 302.94909 155.9
[M+H-H2O]+ 246.98319 144.2
[M+HCOO]- 308.98413 162.5
[M+CH3COO]- 322.99978 189.5
[M+Na-2H]- 284.96060 152.0
[M]+ 263.98538 157.2
[M]- 263.98648 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