CID 3692902

1-[3-(1h-imidazol-1-yl)propyl]-3-methylthiourea

Structural Information

Molecular Formula
C8H14N4S
SMILES
CNC(=S)NCCCN1C=CN=C1
InChI
InChI=1S/C8H14N4S/c1-9-8(13)11-3-2-5-12-6-4-10-7-12/h4,6-7H,2-3,5H2,1H3,(H2,9,11,13)
InChIKey
IKGBJMGGNGHTRK-UHFFFAOYSA-N
Compound name
1-(3-imidazol-1-ylpropyl)-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

198.09392 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.10120 143.3
[M+Na]+ 221.08314 150.0
[M-H]- 197.08664 144.3
[M+NH4]+ 216.12774 161.8
[M+K]+ 237.05708 147.2
[M+H-H2O]+ 181.09118 135.5
[M+HCOO]- 243.09212 162.3
[M+CH3COO]- 257.10777 185.9
[M+Na-2H]- 219.06859 146.0
[M]+ 198.09337 143.8
[M]- 198.09447 143.8
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