CID 11063514

(2s)-3-methyl-2-{[(propan-2-yloxy)carbonyl]amino}butanoic acid

Structural Information

Molecular Formula
C9H17NO4
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)OC(C)C
InChI
InChI=1S/C9H17NO4/c1-5(2)7(8(11)12)10-9(13)14-6(3)4/h5-7H,1-4H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKey
BOEQBJGCRDSQAI-ZETCQYMHSA-N
Compound name
(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
Patents

203.11575 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.123026 147.5
[M+Na]+ 226.104968 151.7
[M-H]- 202.108474 146.2
[M+NH4]+ 221.149573 165.3
[M+K]+ 242.078908 153.0
[M+H-H2O]+ 186.113010 142.2
[M+HCOO]- 248.113951 166.2
[M+CH3COO]- 262.129601 187.9
[M+Na-2H]- 224.090416 146.4
[M]+ 203.11520142 148.1
[M]- 203.11629858 148.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe