CID 9859632

Av-101

Structural Information

Molecular Formula
C10H11ClN2O3
SMILES
C1=CC(=C(C=C1Cl)N)C(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1
InChIKey
HQLHZNDJQSRKDT-QMMMGPOBSA-N
Compound name
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

633
Patents

242.04582 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.053096 151.1
[M+Na]+ 265.035038 158.2
[M-H]- 241.038544 152.8
[M+NH4]+ 260.079643 167.6
[M+K]+ 281.008978 154.5
[M+H-H2O]+ 225.043080 146.1
[M+HCOO]- 287.044021 168.2
[M+CH3COO]- 301.059671 194.1
[M+Na-2H]- 263.020486 151.1
[M]+ 242.04527142 149.9
[M]- 242.04636858 149.9
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