CID 21149608

84682-25-7

Structural Information

Molecular Formula

C₁₄H₁₈ClN₃O₅

SMILES

CCOC(=O)N1CC[C@H]([C@H](C1)O)NC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C14H18ClN3O5/c1-2-23-14(20)17-6-5-11(13(19)8-17)16-10-4-3-9(15)7-12(10)18(21)22/h3-4,7,11,13,16,19H,2,5-6,8H2,1H3/t11-,13+/m1/s1

InChIKey

ZNRFAHRTOBFRME-YPMHNXCESA-N

Compound name

ethyl (3S,4R)-4-(4-chloro-2-nitroanilino)-3-hydroxypiperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 343.0935 Da
Monoisotopic Mass: 2.8
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]+	344.100776	175.1
[M+Na]+	366.082718	179.4
[M-H]-	342.086224	178.5
[M+NH4]+	361.127323	185.9
[M+K]+	382.056658	171.8
[M+H-H2O]+	326.090760	172.3
[M+HCOO]-	388.091701	189.6
[M+CH3COO]-	402.107351	202.7
[M+Na-2H]-	364.068166	177.7
[M]+	343.09295142	173.1
[M]-	343.09404858	173.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.