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

13
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

literature stripe

Patent stripe

patents stripe