CID 78912

Nitrofor

Structural Information

Molecular Formula
C11H12F3N3O4
SMILES
CCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C11H12F3N3O4/c1-3-15(4-2)10-8(16(18)19)5-7(11(12,13)14)6-9(10)17(20)21/h5-6H,3-4H2,1-2H3
InChIKey
NLLHXVBITYTYHA-UHFFFAOYSA-N
Compound name
N,N-diethyl-2,6-dinitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

551
Patents

307.078 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.085276 160.7
[M+Na]+ 330.067218 167.1
[M-H]- 306.070724 162.1
[M+NH4]+ 325.111823 192.4
[M+K]+ 346.041158 157.7
[M+H-H2O]+ 290.075260 160.8
[M+HCOO]- 352.076201 204.9
[M+CH3COO]- 366.091851 200.1
[M+Na-2H]- 328.052666 167.5
[M]+ 307.07745142 156.2
[M]- 307.07854858 156.2
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