CID 86602360

5-(chlorosulfonyl)-4-methoxy-2-methylbenzoic acid

Structural Information

Molecular Formula
C9H9ClO5S
SMILES
CC1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)OC
InChI
InChI=1S/C9H9ClO5S/c1-5-3-7(15-2)8(16(10,13)14)4-6(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
QLNBWXJGHYJLKZ-UHFFFAOYSA-N
Compound name
5-chlorosulfonyl-4-methoxy-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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 147.7
[M+Na]+ 286.975148 158.2
[M-H]- 262.978654 151.4
[M+NH4]+ 282.019753 165.4
[M+K]+ 302.949088 154.5
[M+H-H2O]+ 246.983190 143.9
[M+HCOO]- 308.984131 160.0
[M+CH3COO]- 322.999781 189.0
[M+Na-2H]- 284.960596 150.2
[M]+ 263.98538142 155.0
[M]- 263.98647858 155.0
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