CID 30861

21928-82-5

Structural Information

Molecular Formula
C6H6N6O
SMILES
CN(C1=NC=NC2=C1NC=N2)N=O
InChI
InChI=1S/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
InChIKey
HTWGDSKVENTDTB-UHFFFAOYSA-N
Compound name
N-methyl-N-(7H-purin-6-yl)nitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

71
Patents

178.0603 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.067576 131.9
[M+Na]+ 201.049518 142.6
[M-H]- 177.053024 133.7
[M+NH4]+ 196.094123 149.5
[M+K]+ 217.023458 141.1
[M+H-H2O]+ 161.057560 122.8
[M+HCOO]- 223.058501 157.3
[M+CH3COO]- 237.074151 145.8
[M+Na-2H]- 199.034966 143.0
[M]+ 178.05975142 134.8
[M]- 178.06084858 134.8
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