CID 10910533

Ec 430-900-2

Structural Information

Molecular Formula
C9H16N2O3
SMILES
CC(C)[C@@H](C(=O)O)N1CCCNC1=O
InChI
InChI=1S/C9H16N2O3/c1-6(2)7(8(12)13)11-5-3-4-10-9(11)14/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)/t7-/m0/s1
InChIKey
AFGBRTKUTJQHIP-ZETCQYMHSA-N
Compound name
(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

200.11609 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.12337 146.0
[M+Na]+ 223.10531 150.1
[M-H]- 199.10881 143.3
[M+NH4]+ 218.14991 160.6
[M+K]+ 239.07925 148.7
[M+H-H2O]+ 183.11335 139.3
[M+HCOO]- 245.11429 158.6
[M+CH3COO]- 259.12994 181.0
[M+Na-2H]- 221.09076 145.9
[M]+ 200.11554 140.3
[M]- 200.11664 140.3
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