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

18
Patents

154.08546 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.092736 131.6
[M+Na]+ 177.074678 139.0
[M-H]- 153.078184 131.7
[M+NH4]+ 172.119283 150.5
[M+K]+ 193.048618 137.3
[M+H-H2O]+ 137.082720 124.3
[M+HCOO]- 199.083661 155.3
[M+CH3COO]- 213.099311 177.4
[M+Na-2H]- 175.060126 137.3
[M]+ 154.08491142 129.1
[M]- 154.08600858 129.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe