CID 3043397

55424-87-8

Structural Information

Molecular Formula
C6H9N5S
SMILES
C=CCNC(=S)NC1=NC=NN1
InChI
InChI=1S/C6H9N5S/c1-2-3-7-6(12)10-5-8-4-9-11-5/h2,4H,1,3H2,(H3,7,8,9,10,11,12)
InChIKey
AMOJSCPRAQMBCM-UHFFFAOYSA-N
Compound name
1-prop-2-enyl-3-(1H-1,2,4-triazol-5-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

183.05786 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06514 138.1
[M+Na]+ 206.04708 145.7
[M-H]- 182.05058 136.7
[M+NH4]+ 201.09168 155.0
[M+K]+ 222.02102 141.7
[M+H-H2O]+ 166.05512 130.2
[M+HCOO]- 228.05606 155.2
[M+CH3COO]- 242.07171 179.4
[M+Na-2H]- 204.03253 141.2
[M]+ 183.05731 135.8
[M]- 183.05841 135.8
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

patents stripe