CID 5460451

1-nitro-1,2-dihydro-1,3,5-triazine

Structural Information

Molecular Formula
C3H4N4O2
SMILES
C1N=CN=CN1[N+](=O)[O-]
InChI
InChI=1S/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2
InChIKey
BBKITNQUCNTOHU-UHFFFAOYSA-N
Compound name
1-nitro-2H-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

128.03343 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.04071 119.5
[M+Na]+ 151.02265 127.4
[M-H]- 127.02615 119.4
[M+NH4]+ 146.06725 136.6
[M+K]+ 166.99659 123.1
[M+H-H2O]+ 111.03069 116.5
[M+HCOO]- 173.03163 142.0
[M+CH3COO]- 187.04728 163.3
[M+Na-2H]- 149.00810 131.5
[M]+ 128.03288 116.1
[M]- 128.03398 116.1
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

No patent data available for this compound.