CID 3004618

Nsc658823

Structural Information

Molecular Formula
C11H13N5O4S2
SMILES
C1=CC(=CC=C1NC(=S)NC=C(C(=O)N)C(=O)N)S(=O)(=O)N
InChI
InChI=1S/C11H13N5O4S2/c12-9(17)8(10(13)18)5-15-11(21)16-6-1-3-7(4-2-6)22(14,19)20/h1-5H,(H2,12,17)(H2,13,18)(H2,14,19,20)(H2,15,16,21)
InChIKey
CYFDMBRLMKKFJK-UHFFFAOYSA-N
Compound name
2-[[(4-sulfamoylphenyl)carbamothioylamino]methylidene]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0409 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04818 173.0
[M+Na]+ 366.03012 175.1
[M-H]- 342.03362 173.1
[M+NH4]+ 361.07472 182.9
[M+K]+ 382.00406 169.7
[M+H-H2O]+ 326.03816 164.4
[M+HCOO]- 388.03910 183.9
[M+CH3COO]- 402.05475 216.9
[M+Na-2H]- 364.01557 172.3
[M]+ 343.04035 167.5
[M]- 343.04145 167.5
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.