CID 76809

3303-84-2

Structural Information

Molecular Formula
C8H15NO4
SMILES
CC(C)(C)OC(=O)NCCC(=O)O
InChI
InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
InChIKey
WCFJUSRQHZPVKY-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5819
Patents

189.10011 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10739 141.9
[M+Na]+ 212.08933 147.7
[M-H]- 188.09283 140.9
[M+NH4]+ 207.13393 160.7
[M+K]+ 228.06327 148.1
[M+H-H2O]+ 172.09737 137.3
[M+HCOO]- 234.09831 162.5
[M+CH3COO]- 248.11396 181.6
[M+Na-2H]- 210.07478 146.0
[M]+ 189.09956 143.6
[M]- 189.10066 143.6
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