CID 139595955

Schembl23387667

Structural Information

Molecular Formula

C₇H₁₁N₃O₃

SMILES

CC(CO)C1=NC=C(N1C)[N+](=O)[O-]

InChI

InChI=1S/C7H11N3O3/c1-5(4-11)7-8-3-6(9(7)2)10(12)13/h3,5,11H,4H2,1-2H3

InChIKey

LRAQTHRXQNHAAH-UHFFFAOYSA-N

Compound name

2-(1-methyl-5-nitroimidazol-2-yl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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]+	186.087326	137.2
[M+Na]+	208.069268	145.3
[M-H]-	184.072774	137.7
[M+NH4]+	203.113873	155.0
[M+K]+	224.043208	140.2
[M+H-H2O]+	168.077310	135.3
[M+HCOO]-	230.078251	159.6
[M+CH3COO]-	244.093901	174.3
[M+Na-2H]-	206.054716	142.8
[M]+	185.07950142	136.4
[M]-	185.08059858	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe