CID 112871

62592-39-6

Structural Information

Molecular Formula
C12H15NO6S
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)OC)NC(=O)CC(=O)C
InChI
InChI=1S/C12H15NO6S/c1-7-4-9(13-12(15)5-8(2)14)10(19-3)6-11(7)20(16,17)18/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18)
InChIKey
YTSYXEDYBAQECZ-UHFFFAOYSA-N
Compound name
5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

163
Patents

301.062 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06928 166.1
[M+Na]+ 324.05122 174.1
[M+NH4]+ 319.09582 170.0
[M+K]+ 340.02516 170.4
[M-H]- 300.05472 164.1
[M+Na-2H]- 322.03667 167.8
[M]+ 301.06145 166.7
[M]- 301.06255 166.7
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