CID 18977764

71463-38-2

Structural Information

Molecular Formula
C10H11NO5S
SMILES
CC(=O)CC(=O)NC1=CC(=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C10H11NO5S/c1-7(12)5-10(13)11-8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,11,13)(H,14,15,16)
InChIKey
PUMBCOJMQGIIEW-UHFFFAOYSA-N
Compound name
3-(3-oxobutanoylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

257.0358 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.043076 152.7
[M+Na]+ 280.025018 159.4
[M-H]- 256.028524 155.1
[M+NH4]+ 275.069623 168.6
[M+K]+ 295.998958 156.9
[M+H-H2O]+ 240.033060 146.6
[M+HCOO]- 302.034001 169.2
[M+CH3COO]- 316.049651 190.2
[M+Na-2H]- 278.010466 155.4
[M]+ 257.03525142 155.2
[M]- 257.03634858 155.2
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