CID 100595

1615-53-8

Structural Information

Molecular Formula

C₅H₇N₃O₄S

SMILES

CN1C(=CN=C1S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C5H7N3O4S/c1-7-4(8(9)10)3-6-5(7)13(2,11)12/h3H,1-2H3

InChIKey

RSOPCRYPVDDVAX-UHFFFAOYSA-N

Compound name

1-methyl-2-methylsulfonyl-5-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 33
Patents: 205.01573 Da
Monoisotopic Mass: -0.8
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]+	206.02301	138.4
[M+Na]+	228.00495	148.5
[M-H]-	204.00845	141.0
[M+NH4]+	223.04955	156.5
[M+K]+	243.97889	142.9
[M+H-H2O]+	188.01299	137.1
[M+HCOO]-	250.01393	157.4
[M+CH3COO]-	264.02958	174.5
[M+Na-2H]-	225.99040	144.7
[M]+	205.01518	140.2
[M]-	205.01628	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe