CID 3034186

1,3-diallyl-2-thiourea

Structural Information

Molecular Formula
C7H12N2S
SMILES
C=CCNC(=S)NCC=C
InChI
InChI=1S/C7H12N2S/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10)
InChIKey
DZZWKUMHMSNBSG-UHFFFAOYSA-N
Compound name
1,3-bis(prop-2-enyl)thiourea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

440
Patents

156.07211 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.07939 134.4
[M+Na]+ 179.06133 140.2
[M-H]- 155.06483 134.5
[M+NH4]+ 174.10593 155.2
[M+K]+ 195.03527 136.9
[M+H-H2O]+ 139.06937 128.7
[M+HCOO]- 201.07031 153.6
[M+CH3COO]- 215.08596 180.4
[M+Na-2H]- 177.04678 136.7
[M]+ 156.07156 133.4
[M]- 156.07266 133.4
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