CID 12443409

Theophyllidine

Structural Information

Molecular Formula

C₆H₁₀N₄O

SMILES

CNC1=C(NC=N1)C(=O)NC

InChI

InChI=1S/C6H10N4O/c1-7-5-4(6(11)8-2)9-3-10-5/h3,7H,1-2H3,(H,8,11)(H,9,10)

InChIKey

HBYDWASAZICSRC-UHFFFAOYSA-N

Compound name

N-methyl-4-(methylamino)-1H-imidazole-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 154.08546 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]+	155.09274	131.6
[M+Na]+	177.07468	139.0
[M-H]-	153.07818	131.7
[M+NH4]+	172.11928	150.5
[M+K]+	193.04862	137.3
[M+H-H2O]+	137.08272	124.3
[M+HCOO]-	199.08366	155.3
[M+CH3COO]-	213.09931	177.4
[M+Na-2H]-	175.06013	137.3
[M]+	154.08491	129.1
[M]-	154.08601	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe