CID 13044390

79614-99-6

Structural Information

Molecular Formula
C13H5ClF6N4O5
SMILES
C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C13H5ClF6N4O5/c14-6-1-4(12(15,16)17)3-21-11(6)22-8-7(23(26)27)2-5(13(18,19)20)10(25)9(8)24(28)29/h1-3,25H,(H,21,22)
InChIKey
UHIQLHVOWPJDKN-UHFFFAOYSA-N
Compound name
3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-2,4-dinitro-6-(trifluoromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

445.98526 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.99254 180.9
[M+Na]+ 468.97448 188.8
[M-H]- 444.97798 178.5
[M+NH4]+ 464.01908 186.9
[M+K]+ 484.94842 175.2
[M+H-H2O]+ 428.98252 178.2
[M+HCOO]- 490.98346 191.5
[M+CH3COO]- 504.99911 215.2
[M+Na-2H]- 466.95993 188.8
[M]+ 445.98471 172.8
[M]- 445.98581 172.8
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

No patent data available for this compound.