CID 44234804

4-{[2-(1-methyl-1h-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

Structural Information

Molecular Formula
C11H17N3O3
SMILES
CN1C=C(N=C1)CCNC(=O)CCCC(=O)O
InChI
InChI=1S/C11H17N3O3/c1-14-7-9(13-8-14)5-6-12-10(15)3-2-4-11(16)17/h7-8H,2-6H2,1H3,(H,12,15)(H,16,17)
InChIKey
XAYAYPQLEGFLIE-UHFFFAOYSA-N
Compound name
5-[2-(1-methylimidazol-4-yl)ethylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

239.127 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.13428 155.3
[M+Na]+ 262.11622 161.2
[M-H]- 238.11972 154.7
[M+NH4]+ 257.16082 170.9
[M+K]+ 278.09016 159.3
[M+H-H2O]+ 222.12426 147.4
[M+HCOO]- 284.12520 175.9
[M+CH3COO]- 298.14085 191.7
[M+Na-2H]- 260.10167 156.9
[M]+ 239.12645 156.9
[M]- 239.12755 156.9
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