CID 2060890

Benzotript

Structural Information

Molecular Formula
C18H15ClN2O3
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKey
QJERBBQXOMUURJ-INIZCTEOSA-N
Compound name
(2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

40
References

1804
Patents

342.07712 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.084396 176.6
[M+Na]+ 365.066338 183.9
[M-H]- 341.069844 180.7
[M+NH4]+ 360.110943 190.2
[M+K]+ 381.040278 177.3
[M+H-H2O]+ 325.074380 169.5
[M+HCOO]- 387.075321 191.8
[M+CH3COO]- 401.090971 206.6
[M+Na-2H]- 363.051786 178.5
[M]+ 342.07657142 178.4
[M]- 342.07766858 178.4
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