CID 16740272

1-[(6-chloro-3-pyridinyl)methyl]hexahydro-2-(nitromethylene)pyrimidine

Structural Information

Molecular Formula
C11H13ClN4O2
SMILES
C1CNC(=C[N+](=O)[O-])N(C1)CC2=CN=C(C=C2)Cl
InChI
InChI=1S/C11H13ClN4O2/c12-10-3-2-9(6-14-10)7-15-5-1-4-13-11(15)8-16(17)18/h2-3,6,8,13H,1,4-5,7H2
InChIKey
GEOWRBWWMXCKFQ-UHFFFAOYSA-N
Compound name
1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

97
Patents

268.0727 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07998 158.9
[M+Na]+ 291.06192 164.2
[M-H]- 267.06542 159.1
[M+NH4]+ 286.10652 170.0
[M+K]+ 307.03586 154.5
[M+H-H2O]+ 251.06996 154.5
[M+HCOO]- 313.07090 171.0
[M+CH3COO]- 327.08655 185.5
[M+Na-2H]- 289.04737 164.6
[M]+ 268.07215 152.8
[M]- 268.07325 152.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.