CID 62210

Flumetralin

Structural Information

Molecular Formula
C16H12ClF4N3O4
SMILES
CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3
InChIKey
PWNAWOCHVWERAR-UHFFFAOYSA-N
Compound name
N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

10529
Patents

421.04526 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05254 188.3
[M+Na]+ 444.03448 194.7
[M-H]- 420.03798 190.8
[M+NH4]+ 439.07908 197.6
[M+K]+ 460.00842 182.2
[M+H-H2O]+ 404.04252 186.6
[M+HCOO]- 466.04346 204.3
[M+CH3COO]- 480.05911 219.0
[M+Na-2H]- 442.01993 192.5
[M]+ 421.04471 185.1
[M]- 421.04581 185.1
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

patents stripe