CID 3004583

Nsc658500

Structural Information

Molecular Formula
C11H12N4O2S
SMILES
C1=CC=C(C=C1)NC(=S)NC=C(C(=O)N)C(=O)N
InChI
InChI=1S/C11H12N4O2S/c12-9(16)8(10(13)17)6-14-11(18)15-7-4-2-1-3-5-7/h1-6H,(H2,12,16)(H2,13,17)(H2,14,15,18)
InChIKey
MMZRAMCNUYJSPS-UHFFFAOYSA-N
Compound name
2-[(phenylcarbamothioylamino)methylidene]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.06808 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.075356 159.5
[M+Na]+ 287.057298 162.4
[M-H]- 263.060804 161.3
[M+NH4]+ 282.101903 173.7
[M+K]+ 303.031238 158.8
[M+H-H2O]+ 247.065340 151.5
[M+HCOO]- 309.066281 177.5
[M+CH3COO]- 323.081931 202.7
[M+Na-2H]- 285.042746 158.7
[M]+ 264.06753142 154.3
[M]- 264.06862858 154.3
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.