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]+ 198.098556 140.2
[M+Na]+ 220.080498 148.4
[M-H]- 196.084004 144.9
[M+NH4]+ 215.125103 159.3
[M+K]+ 236.054438 149.5
[M+H-H2O]+ 180.088540 131.9
[M+HCOO]- 242.089481 168.5
[M+CH3COO]- 256.105131 196.5
[M+Na-2H]- 218.065946 145.6
[M]+ 197.09073142 143.5
[M]- 197.09182858 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.