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)-2-pyridinyl]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]+ 446.992536 180.9
[M+Na]+ 468.974478 188.8
[M-H]- 444.977984 178.5
[M+NH4]+ 464.019083 186.9
[M+K]+ 484.948418 175.2
[M+H-H2O]+ 428.982520 178.2
[M+HCOO]- 490.983461 191.5
[M+CH3COO]- 504.999111 215.2
[M+Na-2H]- 466.959926 188.8
[M]+ 445.98471142 172.8
[M]- 445.98580858 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.