CID 88556414

6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]nicotinonitrile

Structural Information

Molecular Formula
C20H14F3N7O2
SMILES
CC1=C(C(=NC(=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])C(F)(F)F)N)NC3=CC=CC=C3)C#N
InChI
InChI=1S/C20H14F3N7O2/c1-11-14(10-24)19(26-12-5-3-2-4-6-12)27-18(25)17(11)29-28-16-8-7-13(30(31)32)9-15(16)20(21,22)23/h2-9H,1H3,(H3,25,26,27)
InChIKey
SKNYVAUZJCWJEL-UHFFFAOYSA-N
Compound name
6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

441.11612 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.12340 206.8
[M+Na]+ 464.10534 214.0
[M-H]- 440.10884 210.7
[M+NH4]+ 459.14994 211.7
[M+K]+ 480.07928 204.6
[M+H-H2O]+ 424.11338 190.4
[M+HCOO]- 486.11432 226.1
[M+CH3COO]- 500.12997 244.5
[M+Na-2H]- 462.09079 210.4
[M]+ 441.11557 196.1
[M]- 441.11667 196.1
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