CID 44150912

39897-19-3

Structural Information

Molecular Formula
C14H14N2O4
SMILES
C=COC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C14H14N2O4/c1-2-20-14(19)16-12(13(17)18)7-9-8-15-11-6-4-3-5-10(9)11/h2-6,8,12,15H,1,7H2,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
ZYSDNTTYVOJEHJ-LBPRGKRZSA-N
Compound name
(2S)-2-(ethenoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.09537 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.102646 161.0
[M+Na]+ 297.084588 167.4
[M-H]- 273.088094 161.7
[M+NH4]+ 292.129193 176.6
[M+K]+ 313.058528 163.8
[M+H-H2O]+ 257.092630 154.1
[M+HCOO]- 319.093571 181.1
[M+CH3COO]- 333.109221 194.5
[M+Na-2H]- 295.070036 163.7
[M]+ 274.09482142 161.7
[M]- 274.09591858 161.7
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

No patent data available for this compound.