CID 125378

129448-97-1

Structural Information

Molecular Formula

C₈H₁₃BrN₄O₃

SMILES

C1=CN(C(=N1)[N+](=O)[O-])CC(CNCCBr)O

InChI

InChI=1S/C8H13BrN4O3/c9-1-2-10-5-7(14)6-12-4-3-11-8(12)13(15)16/h3-4,7,10,14H,1-2,5-6H2

InChIKey

TYHFGYCQFVYKHS-UHFFFAOYSA-N

Compound name

1-(2-bromoethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 42
References: 830
Patents: 292.0171 Da
Monoisotopic Mass: -0.5
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]+	293.02438	155.8
[M+Na]+	315.00632	164.3
[M-H]-	291.00982	158.2
[M+NH4]+	310.05092	172.2
[M+K]+	330.98026	149.7
[M+H-H2O]+	275.01436	157.3
[M+HCOO]-	337.01530	176.2
[M+CH3COO]-	351.03095	191.0
[M+Na-2H]-	312.99177	162.8
[M]+	292.01655	173.0
[M]-	292.01765	173.0

Literature stripe

literature stripe

Patent stripe

patents stripe