CID 3004558

Nsc658337

Structural Information

Molecular Formula
C11H11N5O3S2
SMILES
C1=CC(=CC=C1NC(=S)N/C=C(\C#N)/C(=O)N)S(=O)(=O)N
InChI
InChI=1S/C11H11N5O3S2/c12-5-7(10(13)17)6-15-11(20)16-8-1-3-9(4-2-8)21(14,18)19/h1-4,6H,(H2,13,17)(H2,14,18,19)(H2,15,16,20)/b7-6+
InChIKey
KZDNJZDVBCTUOL-VOTSOKGWSA-N
Compound name
(E)-2-cyano-3-[(4-sulfamoylphenyl)carbamothioylamino]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.03033 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03761 188.2
[M+Na]+ 348.01955 193.5
[M-H]- 324.02305 189.6
[M+NH4]+ 343.06415 198.6
[M+K]+ 363.99349 189.6
[M+H-H2O]+ 308.02759 174.0
[M+HCOO]- 370.02853 196.2
[M+CH3COO]- 384.04418 219.6
[M+Na-2H]- 346.00500 186.6
[M]+ 325.02978 179.5
[M]- 325.03088 179.5
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.