CID 158669

N-(2-chloro-4,6-difluorophenyl)-n-methyl-2,4-dinitro-6-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C14H7ClF5N3O4
SMILES
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Cl)F)F
InChI
InChI=1S/C14H7ClF5N3O4/c1-21(13-9(15)2-6(16)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
InChIKey
TVWLZGCYNUISAZ-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-difluorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

411.00452 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.01180 180.2
[M+Na]+ 433.99374 188.4
[M-H]- 409.99724 182.1
[M+NH4]+ 429.03834 190.1
[M+K]+ 449.96768 176.0
[M+H-H2O]+ 394.00178 178.3
[M+HCOO]- 456.00272 195.9
[M+CH3COO]- 470.01837 217.0
[M+Na-2H]- 431.97919 184.4
[M]+ 411.00397 175.7
[M]- 411.00507 175.7
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

patents stripe