CID 110407

Einecs 271-155-1

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

13
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 177.3
[M+Na]+ 388.01312 181.8
[M-H]- 364.01662 178.2
[M+NH4]+ 383.05772 187.9
[M+K]+ 403.98706 178.3
[M+H-H2O]+ 348.02116 170.3
[M+HCOO]- 410.02210 186.6
[M+CH3COO]- 424.03775 206.2
[M+Na-2H]- 385.99857 180.3
[M]+ 365.02335 183.1
[M]- 365.02445 183.1
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