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]+ 171.06990 134.8
[M+Na]+ 193.05184 142.0
[M-H]- 169.05534 134.8
[M+NH4]+ 188.09644 153.7
[M+K]+ 209.02578 138.8
[M+H-H2O]+ 153.05988 127.6
[M+HCOO]- 215.06082 152.9
[M+CH3COO]- 229.07647 177.3
[M+Na-2H]- 191.03729 138.0
[M]+ 170.06207 132.7
[M]- 170.06317 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.