CID 158443

2,3,4,5,6-pentachloro-n-[2,4-dinitro-6-(trifluoromethyl)phenyl]-n-methylaniline

Structural Information

Molecular Formula
C14H5Cl5F3N3O4
SMILES
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C14H5Cl5F3N3O4/c1-23(13-10(18)8(16)7(15)9(17)11(13)19)12-5(14(20,21)22)2-4(24(26)27)3-6(12)25(28)29/h2-3H,1H3
InChIKey
QCNBRGOYZQMSSQ-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentachloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

510.8675 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.87478 206.5
[M+Na]+ 533.85672 211.9
[M-H]- 509.86022 204.2
[M+NH4]+ 528.90132 212.2
[M+K]+ 549.83066 201.9
[M+H-H2O]+ 493.86476 209.0
[M+HCOO]- 555.86570 202.9
[M+CH3COO]- 569.88135 230.8
[M+Na-2H]- 531.84217 204.1
[M]+ 510.86695 205.2
[M]- 510.86805 205.2
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