CID 18428406

1-[2-(1h-imidazol-5-yl)ethyl]-3-methylurea

Structural Information

Molecular Formula
C7H12N4O
SMILES
CNC(=O)NCCC1=CN=CN1
InChI
InChI=1S/C7H12N4O/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
XSPWSTNZQBVQAS-UHFFFAOYSA-N
Compound name
1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

168.1011 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.108376 136.0
[M+Na]+ 191.090318 142.0
[M-H]- 167.093824 135.5
[M+NH4]+ 186.134923 154.1
[M+K]+ 207.064258 140.1
[M+H-H2O]+ 151.098360 128.1
[M+HCOO]- 213.099301 159.3
[M+CH3COO]- 227.114951 178.6
[M+Na-2H]- 189.075766 141.9
[M]+ 168.10055142 133.3
[M]- 168.10164858 133.3
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

patents stripe