CID 22799514

2137143-79-2

Structural Information

Molecular Formula
C10H10N2O4
SMILES
C1=CC2=C(C=C1C[C@@H](C(=O)O)N)NC(=O)O2
InChI
InChI=1S/C10H10N2O4/c11-6(9(13)14)3-5-1-2-8-7(4-5)12-10(15)16-8/h1-2,4,6H,3,11H2,(H,12,15)(H,13,14)/t6-/m0/s1
InChIKey
AIPBFPFNGXVCLT-LURJTMIESA-N
Compound name
(2S)-2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

222.06406 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.071336 144.5
[M+Na]+ 245.053278 153.6
[M-H]- 221.056784 146.3
[M+NH4]+ 240.097883 161.2
[M+K]+ 261.027218 151.4
[M+H-H2O]+ 205.061320 138.4
[M+HCOO]- 267.062261 165.2
[M+CH3COO]- 281.077911 184.6
[M+Na-2H]- 243.038726 149.3
[M]+ 222.06351142 145.4
[M]- 222.06460858 145.4
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