CID 3004607

Nsc658807

Structural Information

Molecular Formula
C12H14N4O2S
SMILES
C1=CC=C(C=C1)CNC(=S)NC=C(C(=O)N)C(=O)N
InChI
InChI=1S/C12H14N4O2S/c13-10(17)9(11(14)18)7-16-12(19)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,17)(H2,14,18)(H2,15,16,19)
InChIKey
XFKPURLQPJEHAZ-UHFFFAOYSA-N
Compound name
2-[(benzylcarbamothioylamino)methylidene]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.08374 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.09102 163.7
[M+Na]+ 301.07296 166.2
[M-H]- 277.07646 165.4
[M+NH4]+ 296.11756 177.4
[M+K]+ 317.04690 162.4
[M+H-H2O]+ 261.08100 155.5
[M+HCOO]- 323.08194 181.4
[M+CH3COO]- 337.09759 205.7
[M+Na-2H]- 299.05841 162.5
[M]+ 278.08319 158.9
[M]- 278.08429 158.9
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.