CID 3004662

Nsc659394

Structural Information

Molecular Formula
C13H16N4O2S
SMILES
CC1=CC(=C(C=C1)NC(=S)NC=C(C(=O)N)C(=O)N)C
InChI
InChI=1S/C13H16N4O2S/c1-7-3-4-10(8(2)5-7)17-13(20)16-6-9(11(14)18)12(15)19/h3-6H,1-2H3,(H2,14,18)(H2,15,19)(H2,16,17,20)
InChIKey
LMROQXCTBDFCFA-UHFFFAOYSA-N
Compound name
2-[[(2,4-dimethylphenyl)carbamothioylamino]methylidene]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.106676 168.7
[M+Na]+ 315.088618 172.5
[M-H]- 291.092124 170.9
[M+NH4]+ 310.133223 182.4
[M+K]+ 331.062558 168.5
[M+H-H2O]+ 275.096660 160.8
[M+HCOO]- 337.097601 185.9
[M+CH3COO]- 351.113251 211.3
[M+Na-2H]- 313.074066 165.5
[M]+ 292.09885142 164.9
[M]- 292.09994858 164.9
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.