CID 3003791

Metallibure

Structural Information

Molecular Formula
C7H14N4S2
SMILES
CC(C=C)NC(=S)NNC(=S)NC
InChI
InChI=1S/C7H14N4S2/c1-4-5(2)9-7(13)11-10-6(12)8-3/h4-5H,1H2,2-3H3,(H2,8,10,12)(H2,9,11,13)
InChIKey
CGFFKDRVHZIQHL-UHFFFAOYSA-N
Compound name
1-but-3-en-2-yl-3-(methylcarbamothioylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

74
References

1392
Patents

218.066 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.07328 147.6
[M+Na]+ 241.05522 150.8
[M-H]- 217.05872 146.8
[M+NH4]+ 236.09982 164.8
[M+K]+ 257.02916 146.2
[M+H-H2O]+ 201.06326 140.1
[M+HCOO]- 263.06420 159.9
[M+CH3COO]- 277.07985 195.0
[M+Na-2H]- 239.04067 146.8
[M]+ 218.06545 143.9
[M]- 218.06655 143.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe