CID 70504

1006-23-1

Structural Information

Molecular Formula
C4H6N6O
SMILES
C1(=C(N=C(N=C1N)N)N)N=O
InChI
InChI=1S/C4H6N6O/c5-2-1(10-11)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)
InChIKey
XLQQJSWJHHKLOK-UHFFFAOYSA-N
Compound name
5-nitrosopyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

242
Patents

154.0603 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.067576 128.2
[M+Na]+ 177.049518 137.9
[M-H]- 153.053024 130.6
[M+NH4]+ 172.094123 145.8
[M+K]+ 193.023458 136.4
[M+H-H2O]+ 137.057560 120.4
[M+HCOO]- 199.058501 155.8
[M+CH3COO]- 213.074151 187.3
[M+Na-2H]- 175.034966 135.6
[M]+ 154.05975142 125.1
[M]- 154.06084858 125.1
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