CID 3004553

Nsc658331

Structural Information

Molecular Formula
C13H16N4O2S
SMILES
CC1=C(C(=CC=C1)C)NC(=S)NC=C(C(=O)N)C(=O)N
InChI
InChI=1S/C13H16N4O2S/c1-7-4-3-5-8(2)10(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
OCQPLQLGWYPZRZ-UHFFFAOYSA-N
Compound name
2-[[(2,6-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]+ 293.10668 168.7
[M+Na]+ 315.08862 172.5
[M-H]- 291.09212 170.9
[M+NH4]+ 310.13322 182.4
[M+K]+ 331.06256 168.5
[M+H-H2O]+ 275.09666 160.8
[M+HCOO]- 337.09760 185.9
[M+CH3COO]- 351.11325 211.3
[M+Na-2H]- 313.07407 165.5
[M]+ 292.09885 164.9
[M]- 292.09995 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.