CID 9942657

Ingavirin

Structural Information

Molecular Formula
C10H15N3O3
SMILES
C1=C(NC=N1)CCNC(=O)CCCC(=O)O
InChI
InChI=1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)
InChIKey
KZIMLUFVKJLCCH-UHFFFAOYSA-N
Compound name
5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

53
References

413
Patents

225.11134 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.118616 151.3
[M+Na]+ 248.100558 156.2
[M-H]- 224.104064 149.1
[M+NH4]+ 243.145163 166.4
[M+K]+ 264.074498 153.7
[M+H-H2O]+ 208.108600 143.5
[M+HCOO]- 270.109541 170.7
[M+CH3COO]- 284.125191 185.0
[M+Na-2H]- 246.086006 153.7
[M]+ 225.11079142 150.2
[M]- 225.11188858 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe