CID 2734488

(2s)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid

Structural Information

Molecular Formula
C10H15NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC#C)C(=O)O
InChI
InChI=1S/C10H15NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKey
AMKHAJIFPHJYMH-ZETCQYMHSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

831
Patents

213.10011 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.107386 151.2
[M+Na]+ 236.089328 158.1
[M-H]- 212.092834 149.5
[M+NH4]+ 231.133933 166.8
[M+K]+ 252.063268 157.9
[M+H-H2O]+ 196.097370 140.4
[M+HCOO]- 258.098311 164.9
[M+CH3COO]- 272.113961 194.5
[M+Na-2H]- 234.074776 152.2
[M]+ 213.09956142 146.8
[M]- 213.10065858 146.8
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