CID 106081

Propanonitrile, 3-(ethyl(4-((2,6-dibromo-4-nitrophenyl)azo)-3-methylphenyl)amino)-

Structural Information

Molecular Formula
C18H17Br2N5O2
SMILES
CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br)C
InChI
InChI=1S/C18H17Br2N5O2/c1-3-24(8-4-7-21)13-5-6-17(12(2)9-13)22-23-18-15(19)10-14(25(26)27)11-16(18)20/h5-6,9-11H,3-4,8H2,1-2H3
InChIKey
BIWSKVBXJZZFCW-UHFFFAOYSA-N
Compound name
3-[4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.9749 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.98218 188.2
[M+Na]+ 515.96412 196.9
[M-H]- 491.96762 194.9
[M+NH4]+ 511.00872 198.7
[M+K]+ 531.93806 177.8
[M+H-H2O]+ 475.97216 186.7
[M+HCOO]- 537.97310 207.9
[M+CH3COO]- 551.98875 244.4
[M+Na-2H]- 513.94957 191.1
[M]+ 492.97435 215.8
[M]- 492.97545 215.8
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

No patent data available for this compound.