CID 11340904

3,3'-[[4-[2-[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]phenyl]imino]bis[propanenitrile]

Structural Information

Molecular Formula
C19H14BrF3N6O2
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])C(F)(F)F)N(CCC#N)CCC#N
InChI
InChI=1S/C19H14BrF3N6O2/c20-17-12-15(29(30)31)11-16(19(21,22)23)18(17)27-26-13-3-5-14(6-4-13)28(9-1-7-24)10-2-8-25/h3-6,11-12H,1-2,9-10H2
InChIKey
SNZIXXSVRWHJJU-UHFFFAOYSA-N
Compound name
3-[4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

494.03137 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.03865 203.7
[M+Na]+ 517.02059 212.1
[M-H]- 493.02409 205.7
[M+NH4]+ 512.06519 209.6
[M+K]+ 532.99453 199.3
[M+H-H2O]+ 477.02863 189.8
[M+HCOO]- 539.02957 217.5
[M+CH3COO]- 553.04522 251.6
[M+Na-2H]- 515.00604 203.5
[M]+ 494.03082 205.5
[M]- 494.03192 205.5
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