CID 16777387

2-[5-(chlorosulfonyl)-2-methoxyphenyl]acetic acid

Structural Information

Molecular Formula
C9H9ClO5S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)Cl)CC(=O)O
InChI
InChI=1S/C9H9ClO5S/c1-15-8-3-2-7(16(10,13)14)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
VEYWQGXIRSYCEW-UHFFFAOYSA-N
Compound name
2-(5-chlorosulfonyl-2-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.98593 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.99321 148.7
[M+Na]+ 286.97515 158.4
[M-H]- 262.97865 152.0
[M+NH4]+ 282.01975 166.2
[M+K]+ 302.94909 154.6
[M+H-H2O]+ 246.98319 144.6
[M+HCOO]- 308.98413 161.1
[M+CH3COO]- 322.99978 187.7
[M+Na-2H]- 284.96060 151.8
[M]+ 263.98538 155.6
[M]- 263.98648 155.6
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