CID 116509123

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

Structural Information

Molecular Formula
C6H10N4S
SMILES
CNC(=S)NCC1=CN=CN1
InChI
InChI=1S/C6H10N4S/c1-7-6(11)9-3-5-2-8-4-10-5/h2,4H,3H2,1H3,(H,8,10)(H2,7,9,11)
InChIKey
ALPUSXCBMNCBBX-UHFFFAOYSA-N
Compound name
1-(1H-imidazol-5-ylmethyl)-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.06262 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.069896 134.8
[M+Na]+ 193.051838 142.0
[M-H]- 169.055344 134.8
[M+NH4]+ 188.096443 153.7
[M+K]+ 209.025778 138.8
[M+H-H2O]+ 153.059880 127.6
[M+HCOO]- 215.060821 152.9
[M+CH3COO]- 229.076471 177.3
[M+Na-2H]- 191.037286 138.0
[M]+ 170.06207142 132.7
[M]- 170.06316858 132.7
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

No patent data available for this compound.