CID 42628075

4-[(1s)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1h-imidazol-2-amine

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])C[C@@H](C2=CC(=C(C=C2)OC)F)C3=CN=C(N3)N

InChI

InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1

InChIKey

RFLOFHKRBGKCOB-AWEZNQCLSA-N

Compound name

5-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 9
Patents: 386.13904 Da
Monoisotopic Mass: 3.3
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]+	387.14632	187.3
[M+Na]+	409.12826	193.0
[M-H]-	385.13176	192.4
[M+NH4]+	404.17286	195.6
[M+K]+	425.10220	183.9
[M+H-H2O]+	369.13630	180.8
[M+HCOO]-	431.13724	207.5
[M+CH3COO]-	445.15289	214.7
[M+Na-2H]-	407.11371	189.0
[M]+	386.13849	185.3
[M]-	386.13959	185.3

Literature stripe

Patent stripe