CID 18448407

2-[4-(chlorosulfonyl)-2-methylphenoxy]acetic acid

Structural Information

Molecular Formula
C9H9ClO5S
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)Cl)OCC(=O)O
InChI
InChI=1S/C9H9ClO5S/c1-6-4-7(16(10,13)14)2-3-8(6)15-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
DCINLXKBUPEILD-UHFFFAOYSA-N
Compound name
2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

263.98593 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.993206 148.7
[M+Na]+ 286.975148 158.4
[M-H]- 262.978654 152.0
[M+NH4]+ 282.019753 166.2
[M+K]+ 302.949088 154.6
[M+H-H2O]+ 246.983190 144.6
[M+HCOO]- 308.984131 161.1
[M+CH3COO]- 322.999781 187.7
[M+Na-2H]- 284.960596 151.8
[M]+ 263.98538142 155.6
[M]- 263.98647858 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