CID 146034055

Dtxsid001028627

Structural Information

Molecular Formula
C11H15N5O7S2
SMILES
CS(=O)(=O)NCC1=CC(=C(C=C1)C(=O)O)S(=O)(=O)NC(=O)N=C(N)N
InChI
InChI=1S/C11H15N5O7S2/c1-24(20,21)14-5-6-2-3-7(9(17)18)8(4-6)25(22,23)16-11(19)15-10(12)13/h2-4,14H,5H2,1H3,(H,17,18)(H5,12,13,15,16,19)
InChIKey
LTPHNEVAZNBIID-UHFFFAOYSA-N
Compound name
2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

393.0413 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.04858 181.3
[M+Na]+ 416.03052 181.7
[M+NH4]+ 411.07512 181.6
[M+K]+ 432.00446 180.8
[M-H]- 392.03402 178.1
[M+Na-2H]- 414.01597 181.2
[M]+ 393.04075 180.2
[M]- 393.04185 180.2
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

No patent data available for this compound.