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]+ 129.040706 119.5
[M+Na]+ 151.022648 127.4
[M-H]- 127.026154 119.4
[M+NH4]+ 146.067253 136.6
[M+K]+ 166.996588 123.1
[M+H-H2O]+ 111.030690 116.5
[M+HCOO]- 173.031631 142.0
[M+CH3COO]- 187.047281 163.3
[M+Na-2H]- 149.008096 131.5
[M]+ 128.03288142 116.1
[M]- 128.03397858 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.