CID 93141

30746-54-4

Structural Information

Molecular Formula

C₇H₁₁N₃O₅S

SMILES

CC1=NC=C(N1CCOS(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C7H11N3O5S/c1-6-8-5-7(10(11)12)9(6)3-4-15-16(2,13)14/h5H,3-4H2,1-2H3

InChIKey

MBLJZGSJLSUHRO-UHFFFAOYSA-N

Compound name

2-(2-methyl-5-nitroimidazol-1-yl)ethyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 28
Patents: 249.04195 Da
Monoisotopic Mass: -0.3
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]+	250.049226	150.6
[M+Na]+	272.031168	159.5
[M-H]-	248.034674	152.8
[M+NH4]+	267.075773	166.8
[M+K]+	288.005108	153.9
[M+H-H2O]+	232.039210	148.8
[M+HCOO]-	294.040151	169.2
[M+CH3COO]-	308.055801	182.6
[M+Na-2H]-	270.016616	156.4
[M]+	249.04140142	154.5
[M]-	249.04249858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe