CID 20254671

80430-22-4

Structural Information

Molecular Formula
C9H11NO5S
SMILES
COC(=O)C1=C(C=CC(=C1)N)OS(=O)(=O)C
InChI
InChI=1S/C9H11NO5S/c1-14-9(11)7-5-6(10)3-4-8(7)15-16(2,12)13/h3-5H,10H2,1-2H3
InChIKey
AFAXOMKIWYLNSJ-UHFFFAOYSA-N
Compound name
methyl 5-amino-2-methylsulfonyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

245.0358 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.04308 149.0
[M+Na]+ 268.02502 157.5
[M-H]- 244.02852 152.8
[M+NH4]+ 263.06962 166.3
[M+K]+ 283.99896 155.8
[M+H-H2O]+ 228.03306 142.9
[M+HCOO]- 290.03400 167.5
[M+CH3COO]- 304.04965 190.2
[M+Na-2H]- 266.01047 152.0
[M]+ 245.03525 153.8
[M]- 245.03635 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe