CID 111322

N2-((2-nitrophenyl)thio)-l-asparagine

Structural Information

Molecular Formula
C10H11N3O5S
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])SN[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16)/t6-/m0/s1
InChIKey
SCYCMFQAMTUOEU-LURJTMIESA-N
Compound name
(2S)-4-amino-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

285.04193 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.049206 156.5
[M+Na]+ 308.031148 159.4
[M-H]- 284.034654 157.6
[M+NH4]+ 303.075753 169.1
[M+K]+ 324.005088 152.7
[M+H-H2O]+ 268.039190 153.5
[M+HCOO]- 330.040131 173.9
[M+CH3COO]- 344.055781 193.7
[M+Na-2H]- 306.016596 158.6
[M]+ 285.04138142 153.7
[M]- 285.04247858 153.7
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

patents stripe