CID 101183

64709-57-5

Structural Information

Molecular Formula
C13H13ClN2O3
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CCl
InChI
InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKey
PGTJUXHMJYBSBW-NSHDSACASA-N
Compound name
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

122
Patents

280.06146 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06874 160.5
[M+Na]+ 303.05068 167.9
[M-H]- 279.05418 161.2
[M+NH4]+ 298.09528 176.9
[M+K]+ 319.02462 162.6
[M+H-H2O]+ 263.05872 154.7
[M+HCOO]- 325.05966 176.0
[M+CH3COO]- 339.07531 194.4
[M+Na-2H]- 301.03613 163.1
[M]+ 280.06091 162.3
[M]- 280.06201 162.3
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.