CID 17754076

4-methylidene-5-one

Structural Information

Molecular Formula
C8H13N3O3
SMILES
CC1=C(N(C(=N1)[C@H](C)N)CC(=O)O)O
InChI
InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1
InChIKey
GYCBVEGTLQBIBF-BYPYZUCNSA-N
Compound name
2-[2-[(1S)-1-aminoethyl]-5-hydroxy-4-methylimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

199.09569 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.10297 143.4
[M+Na]+ 222.08491 151.7
[M-H]- 198.08841 142.2
[M+NH4]+ 217.12951 160.3
[M+K]+ 238.05885 149.8
[M+H-H2O]+ 182.09295 136.9
[M+HCOO]- 244.09389 162.6
[M+CH3COO]- 258.10954 183.8
[M+Na-2H]- 220.07036 143.6
[M]+ 199.09514 142.6
[M]- 199.09624 142.6
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