CID 3046486

Brn 0628795

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=CN=C2[N+](=O)[O-])C

InChI

InChI=1S/C13H15N3O5S/c1-10-3-5-12(6-4-10)22(19,20)21-8-7-15-11(2)9-14-13(15)16(17)18/h3-6,9H,7-8H2,1-2H3

InChIKey

QAFCMYGJJUSFQW-UHFFFAOYSA-N

Compound name

2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 325.07324 Da
Monoisotopic Mass: 2.2
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]+	326.08052	172.2
[M+Na]+	348.06246	180.3
[M-H]-	324.06596	177.5
[M+NH4]+	343.10706	185.1
[M+K]+	364.03640	172.8
[M+H-H2O]+	308.07050	168.9
[M+HCOO]-	370.07144	190.3
[M+CH3COO]-	384.08709	197.5
[M+Na-2H]-	346.04791	177.0
[M]+	325.07269	176.0
[M]-	325.07379	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe