CID 19042983

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

Structural Information

Molecular Formula
C9H9ClO5S
SMILES
CC1=CC(=C(C=C1S(=O)(=O)Cl)C(=O)O)OC
InChI
InChI=1S/C9H9ClO5S/c1-5-3-7(15-2)6(9(11)12)4-8(5)16(10,13)14/h3-4H,1-2H3,(H,11,12)
InChIKey
QWVXRQUIXZNBBE-UHFFFAOYSA-N
Compound name
5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 147.7
[M+Na]+ 286.97515 158.2
[M-H]- 262.97865 151.4
[M+NH4]+ 282.01975 165.4
[M+K]+ 302.94909 154.5
[M+H-H2O]+ 246.98319 143.9
[M+HCOO]- 308.98413 160.0
[M+CH3COO]- 322.99978 189.0
[M+Na-2H]- 284.96060 150.2
[M]+ 263.98538 155.0
[M]- 263.98648 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