CID 3004179

Nsc635304

Structural Information

Molecular Formula
C13H18N4O2S
SMILES
CCC1=CC=CC(=C1NC(=O)CC(=O)NNC(=S)N)C
InChI
InChI=1S/C13H18N4O2S/c1-3-9-6-4-5-8(2)12(9)15-10(18)7-11(19)16-17-13(14)20/h4-6H,3,7H2,1-2H3,(H,15,18)(H,16,19)(H3,14,17,20)
InChIKey
HDAFWLKNPTUONG-UHFFFAOYSA-N
Compound name
3-(2-carbamothioylhydrazinyl)-N-(2-ethyl-6-methylphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.11505 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12233 168.8
[M+Na]+ 317.10427 172.7
[M-H]- 293.10777 171.5
[M+NH4]+ 312.14887 183.0
[M+K]+ 333.07821 169.0
[M+H-H2O]+ 277.11231 160.7
[M+HCOO]- 339.11325 187.5
[M+CH3COO]- 353.12890 210.9
[M+Na-2H]- 315.08972 167.8
[M]+ 294.11450 167.3
[M]- 294.11560 167.3
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.