CID 14630

Sigmodal

Structural Information

Molecular Formula

C₁₂H₁₇BrN₂O₃

SMILES

CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br

InChI

InChI=1S/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)

InChIKey

ZGVCLZRQOUEZHG-UHFFFAOYSA-N

Compound name

5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 399
Patents: 316.04224 Da
Monoisotopic Mass: 2.5
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]+	317.049516	159.9
[M+Na]+	339.031458	169.2
[M-H]-	315.034964	160.4
[M+NH4]+	334.076063	176.2
[M+K]+	355.005398	156.6
[M+H-H2O]+	299.039500	160.2
[M+HCOO]-	361.040441	171.0
[M+CH3COO]-	375.056091	198.9
[M+Na-2H]-	337.016906	161.2
[M]+	316.04169142	174.6
[M]-	316.04278858	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe