CID 46173324

5-guanidino-3-methyl-2-oxopentanoate

Structural Information

Molecular Formula
C7H13N3O3
SMILES
CC(CCN=C(N)N)C(=O)C(=O)O
InChI
InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10)
InChIKey
HLXRGRMMMNFZHD-UHFFFAOYSA-N
Compound name
5-(diaminomethylideneamino)-3-methyl-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

187.09569 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.10297 142.4
[M+Na]+ 210.08491 146.5
[M-H]- 186.08841 141.5
[M+NH4]+ 205.12951 160.0
[M+K]+ 226.05885 146.9
[M+H-H2O]+ 170.09295 136.0
[M+HCOO]- 232.09389 164.9
[M+CH3COO]- 246.10954 190.4
[M+Na-2H]- 208.07036 142.2
[M]+ 187.09514 138.9
[M]- 187.09624 138.9
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

No patent data available for this compound.