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

150
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

literature stripe

Patent stripe

patents stripe