CID 17754118

[2-aminomethyl-5-oxo-4-(4-oxo-cyclohexa-2,5-dienylmethyl)-4,5-dihydro-imidazol-1-yl] -acetaldehyde

Structural Information

Molecular Formula
C13H15N3O3
SMILES
C1=CC(=O)C=CC1C[C@H]2C(=O)N(C(=N2)CN)CC=O
InChI
InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m0/s1
InChIKey
MONOYMGQJZJGBR-NSHDSACASA-N
Compound name
2-[(4S)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4H-imidazol-1-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.11133 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.11861 158.4
[M+Na]+ 284.10055 166.7
[M-H]- 260.10405 162.3
[M+NH4]+ 279.14515 173.8
[M+K]+ 300.07449 162.8
[M+H-H2O]+ 244.10859 150.1
[M+HCOO]- 306.10953 180.0
[M+CH3COO]- 320.12518 197.8
[M+Na-2H]- 282.08600 159.2
[M]+ 261.11078 158.1
[M]- 261.11188 158.1
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

No patent data available for this compound.