CID 10397487

1-[2-(1h-imidazol-4-yl)ethyl]-3-methylthiourea

Structural Information

Molecular Formula
C7H12N4S
SMILES
CNC(=S)NCCC1=CN=CN1
InChI
InChI=1S/C7H12N4S/c1-8-7(12)10-3-2-6-4-9-5-11-6/h4-5H,2-3H2,1H3,(H,9,11)(H2,8,10,12)
InChIKey
MRRGISSXOKOWTB-UHFFFAOYSA-N
Compound name
1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

184.07826 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08554 139.1
[M+Na]+ 207.06748 145.8
[M-H]- 183.07098 138.9
[M+NH4]+ 202.11208 157.4
[M+K]+ 223.04142 142.3
[M+H-H2O]+ 167.07552 131.7
[M+HCOO]- 229.07646 156.9
[M+CH3COO]- 243.09211 180.4
[M+Na-2H]- 205.05293 141.8
[M]+ 184.07771 137.4
[M]- 184.07881 137.4
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

No patent data available for this compound.