CID 34468

Dinitramine

Structural Information

Molecular Formula
C11H13F3N4O4
SMILES
CCN(CC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3
InChIKey
OFDYMSKSGFSLLM-UHFFFAOYSA-N
Compound name
3-N,3-N-diethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

15
References

19634
Patents

322.0889 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.096176 162.5
[M+Na]+ 345.078118 168.7
[M-H]- 321.081624 163.6
[M+NH4]+ 340.122723 202.3
[M+K]+ 361.052058 159.0
[M+H-H2O]+ 305.086160 162.3
[M+HCOO]- 367.087101 213.9
[M+CH3COO]- 381.102751 205.0
[M+Na-2H]- 343.063566 168.4
[M]+ 322.08835142 156.5
[M]- 322.08944858 156.5
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