CID 137838543

2649022-77-3

Structural Information

Molecular Formula
C9H11NO5S2
SMILES
CS(=NS(=O)(=O)C1=CC=CC(=C1)C(=O)O)(=O)C
InChI
InChI=1S/C9H11NO5S2/c1-16(2,13)10-17(14,15)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
BCTYIKVGBCBAQS-UHFFFAOYSA-N
Compound name
3-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.00787 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.01515 157.6
[M+Na]+ 299.99709 165.4
[M-H]- 276.00059 161.0
[M+NH4]+ 295.04169 173.4
[M+K]+ 315.97103 161.4
[M+H-H2O]+ 260.00513 151.5
[M+HCOO]- 322.00607 169.7
[M+CH3COO]- 336.02172 193.0
[M+Na-2H]- 297.98254 161.6
[M]+ 277.00732 161.5
[M]- 277.00842 161.5
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

No patent data available for this compound.