CID 21149585

83763-16-0

Structural Information

Molecular Formula

C₁₅H₁₈ClN₃O₄

SMILES

CCOC(=O)N1CC[C@H]([C@H](C1)O)N2C3=C(C=C(C=C3)Cl)NC2=O

InChI

InChI=1S/C15H18ClN3O4/c1-2-23-15(22)18-6-5-12(13(20)8-18)19-11-4-3-9(16)7-10(11)17-14(19)21/h3-4,7,12-13,20H,2,5-6,8H2,1H3,(H,17,21)/t12-,13+/m1/s1

InChIKey

BNSLBTZIWVECNG-OLZOCXBDSA-N

Compound name

ethyl (3S,4R)-4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.09857 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	340.105846	175.6
[M+Na]+	362.087788	185.2
[M-H]-	338.091294	177.2
[M+NH4]+	357.132393	187.8
[M+K]+	378.061728	179.1
[M+H-H2O]+	322.095830	167.6
[M+HCOO]-	384.096771	185.7
[M+CH3COO]-	398.112421	202.9
[M+Na-2H]-	360.073236	175.4
[M]+	339.09802142	177.1
[M]-	339.09911858	177.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.