CID 110407

68516-48-3

Structural Information

Molecular Formula
C12H15NO8S2
SMILES
CC(=O)CC(=O)NC1=CC=C(C=C1)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C12H15NO8S2/c1-9(14)8-12(15)13-10-2-4-11(5-3-10)22(16,17)7-6-21-23(18,19)20/h2-5H,6-8H2,1H3,(H,13,15)(H,18,19,20)
InChIKey
MEFNHSZVQXGNFR-UHFFFAOYSA-N
Compound name
2-[4-(3-oxobutanoylamino)phenyl]sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

365.0239 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.03118 178.6
[M+Na]+ 388.01312 183.5
[M+NH4]+ 383.05772 180.7
[M+K]+ 403.98706 179.8
[M-H]- 364.01662 174.4
[M+Na-2H]- 385.99857 179.1
[M]+ 365.02335 178.4
[M]- 365.02445 178.4
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