CID 5351

Sulfoxone

Structural Information

Molecular Formula
C14H16N2O6S3
SMILES
C1=CC(=CC=C1NCS(=O)O)S(=O)(=O)C2=CC=C(C=C2)NCS(=O)O
InChI
InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)
InChIKey
NEDPPCHNEOMTJV-UHFFFAOYSA-N
Compound name
[4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

61
References

2769
Patents

404.01706 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.02434 184.7
[M+Na]+ 427.00628 188.3
[M-H]- 403.00978 185.9
[M+NH4]+ 422.05088 192.5
[M+K]+ 442.98022 180.2
[M+H-H2O]+ 387.01432 176.8
[M+HCOO]- 449.01526 189.0
[M+CH3COO]- 463.03091 214.8
[M+Na-2H]- 424.99173 188.0
[M]+ 404.01651 185.0
[M]- 404.01761 185.0
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