CID 124937

1-nitroso-5,6-dihydrothymine

Structural Information

Molecular Formula
C5H7N3O3
SMILES
CC1CN(C(=O)NC1=O)N=O
InChI
InChI=1S/C5H7N3O3/c1-3-2-8(7-11)5(10)6-4(3)9/h3H,2H2,1H3,(H,6,9,10)
InChIKey
VHNPZOQVSSWOJZ-UHFFFAOYSA-N
Compound name
5-methyl-1-nitroso-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

157.04874 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.056016 128.9
[M+Na]+ 180.037958 137.6
[M-H]- 156.041464 130.1
[M+NH4]+ 175.082563 147.0
[M+K]+ 196.011898 136.7
[M+H-H2O]+ 140.046000 122.2
[M+HCOO]- 202.046941 150.0
[M+CH3COO]- 216.062591 177.7
[M+Na-2H]- 178.023406 134.5
[M]+ 157.04819142 126.7
[M]- 157.04928858 126.7
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