CID 11665476

51078-49-0

Structural Information

Molecular Formula
C8H14N2O2
SMILES
CC(C)[C@@H](C(=O)O)NCCC#N
InChI
InChI=1S/C8H14N2O2/c1-6(2)7(8(11)12)10-5-3-4-9/h6-7,10H,3,5H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKey
RXNXODTWPQTIHO-ZETCQYMHSA-N
Compound name
(2S)-2-(2-cyanoethylamino)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

22
Patents

170.10553 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.11281 140.0
[M+Na]+ 193.09475 146.5
[M-H]- 169.09825 139.3
[M+NH4]+ 188.13935 157.2
[M+K]+ 209.06869 146.5
[M+H-H2O]+ 153.10279 128.3
[M+HCOO]- 215.10373 157.1
[M+CH3COO]- 229.11938 194.5
[M+Na-2H]- 191.08020 141.9
[M]+ 170.10498 134.5
[M]- 170.10608 134.5
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