CID 3082406

1-[3-(1h-imidazol-4-yl)propyl]-3-methylthiourea hydrochloride

Structural Information

Molecular Formula
C8H14N4S
SMILES
CNC(=S)NCCCC1=CN=CN1
InChI
InChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13)
InChIKey
RGIDMSNTKAZSFO-UHFFFAOYSA-N
Compound name
1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
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 149.6
[M-H]- 197.08664 142.9
[M+NH4]+ 216.12774 161.1
[M+K]+ 237.05708 145.9
[M+H-H2O]+ 181.09118 135.7
[M+HCOO]- 243.09212 160.8
[M+CH3COO]- 257.10777 183.4
[M+Na-2H]- 219.06859 145.6
[M]+ 198.09337 141.9
[M]- 198.09447 141.9
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