CID 448879

N-carbamyl-d-valine

Structural Information

Molecular Formula
C6H12N2O3
SMILES
CC(C)[C@H](C(=O)O)NC(=O)N
InChI
InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1
InChIKey
JDXMIYHOSFNZKO-SCSAIBSYSA-N
Compound name
(2R)-2-(carbamoylamino)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

128
Patents

160.0848 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.092076 135.8
[M+Na]+ 183.074018 140.5
[M-H]- 159.077524 134.3
[M+NH4]+ 178.118623 154.6
[M+K]+ 199.047958 141.1
[M+H-H2O]+ 143.082060 130.4
[M+HCOO]- 205.083001 156.5
[M+CH3COO]- 219.098651 181.0
[M+Na-2H]- 181.059466 136.4
[M]+ 160.08425142 132.6
[M]- 160.08534858 132.6
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