CID 218525

Urea, 1-(4-heptyl)-3-methyl-

Structural Information

Molecular Formula
C9H20N2O
SMILES
CCCC(CCC)NC(=O)NC
InChI
InChI=1S/C9H20N2O/c1-4-6-8(7-5-2)11-9(12)10-3/h8H,4-7H2,1-3H3,(H2,10,11,12)
InChIKey
GPPQBUWPSSTQRJ-UHFFFAOYSA-N
Compound name
1-heptan-4-yl-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

172.15756 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.164836 144.2
[M+Na]+ 195.146778 148.3
[M-H]- 171.150284 144.0
[M+NH4]+ 190.191383 164.0
[M+K]+ 211.120718 148.1
[M+H-H2O]+ 155.154820 138.3
[M+HCOO]- 217.155761 167.4
[M+CH3COO]- 231.171411 187.4
[M+Na-2H]- 193.132226 147.3
[M]+ 172.15701142 144.1
[M]- 172.15810858 144.1
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