CID 90954

23571-49-5

Structural Information

Molecular Formula

C₇H₁₁N₃O₃

SMILES

CC(CC1=CN=C(N1C)[N+](=O)[O-])O

InChI

InChI=1S/C7H11N3O3/c1-5(11)3-6-4-8-7(9(6)2)10(12)13/h4-5,11H,3H2,1-2H3

InChIKey

WKWQIMRIQQDCEM-UHFFFAOYSA-N

Compound name

1-(3-methyl-2-nitroimidazol-4-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 185.08005 Da
Monoisotopic Mass: -0.1
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]+	186.08733	137.2
[M+Na]+	208.06927	145.3
[M-H]-	184.07277	137.7
[M+NH4]+	203.11387	155.0
[M+K]+	224.04321	140.2
[M+H-H2O]+	168.07731	135.3
[M+HCOO]-	230.07825	159.6
[M+CH3COO]-	244.09390	174.3
[M+Na-2H]-	206.05472	142.8
[M]+	185.07950	136.4
[M]-	185.08060	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe