CID 126865

Mononitrosocaffeidine

Structural Information

Molecular Formula
C7H11N5O2
SMILES
CNC(=O)C1=C(N=CN1C)N(C)N=O
InChI
InChI=1S/C7H11N5O2/c1-8-7(13)5-6(12(3)10-14)9-4-11(5)2/h4H,1-3H3,(H,8,13)
InChIKey
YVJMGYAIELXOQU-UHFFFAOYSA-N
Compound name
N,3-dimethyl-5-[methyl(nitroso)amino]imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

197.09128 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.09856 140.2
[M+Na]+ 220.08050 148.4
[M-H]- 196.08400 144.9
[M+NH4]+ 215.12510 159.3
[M+K]+ 236.05444 149.5
[M+H-H2O]+ 180.08854 131.9
[M+HCOO]- 242.08948 168.5
[M+CH3COO]- 256.10513 196.5
[M+Na-2H]- 218.06595 145.6
[M]+ 197.09073 143.5
[M]- 197.09183 143.5
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

No patent data available for this compound.