CID 730290

(2s)-3-methyl-2-(phenylformamido)butanoic acid

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey
MIYQNOPLWKCHED-JTQLQIEISA-N
Compound name
(2S)-2-benzamido-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

271
Patents

221.1052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 150.6
[M+Na]+ 244.09442 154.9
[M-H]- 220.09792 152.5
[M+NH4]+ 239.13902 167.4
[M+K]+ 260.06836 153.7
[M+H-H2O]+ 204.10246 144.2
[M+HCOO]- 266.10340 170.8
[M+CH3COO]- 280.11905 190.0
[M+Na-2H]- 242.07987 152.0
[M]+ 221.10465 149.2
[M]- 221.10575 149.2
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