CID 159880

Caffeidine nitrate

Structural Information

Molecular Formula
C7H12N4O
SMILES
CNC1=C(N(C=N1)C)C(=O)NC
InChI
InChI=1S/C7H12N4O/c1-8-6-5(7(12)9-2)11(3)4-10-6/h4,8H,1-3H3,(H,9,12)
InChIKey
FNYXJOYPHLKLRW-UHFFFAOYSA-N
Compound name
N,3-dimethyl-5-(methylamino)imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

23
Patents

168.1011 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.10838 135.7
[M+Na]+ 191.09032 144.1
[M-H]- 167.09382 137.5
[M+NH4]+ 186.13492 155.2
[M+K]+ 207.06426 143.0
[M+H-H2O]+ 151.09836 128.4
[M+HCOO]- 213.09930 160.6
[M+CH3COO]- 227.11495 184.1
[M+Na-2H]- 189.07577 140.7
[M]+ 168.10055 135.9
[M]- 168.10165 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.