CID 11263950

162537-11-3

Structural Information

Molecular Formula
C8H15NO4
SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)OC
InChI
InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
InChIKey
NWPRXAIYBULIEI-RXMQYKEDSA-N
Compound name
(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

514
Patents

189.10011 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10739 141.6
[M+Na]+ 212.08933 147.1
[M-H]- 188.09283 140.7
[M+NH4]+ 207.13393 160.3
[M+K]+ 228.06327 148.1
[M+H-H2O]+ 172.09737 137.1
[M+HCOO]- 234.09831 161.2
[M+CH3COO]- 248.11396 182.6
[M+Na-2H]- 210.07478 144.5
[M]+ 189.09956 142.6
[M]- 189.10066 142.6
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