CID 109793

68214-79-9

Structural Information

Molecular Formula
C19H20BrN5O3
SMILES
CC1=CC(=CC(=C1N=NC2=C(C=C(C=C2)N(CCC#N)CCO)C)Br)[N+](=O)[O-]
InChI
InChI=1S/C19H20BrN5O3/c1-13-10-15(24(8-9-26)7-3-6-21)4-5-18(13)22-23-19-14(2)11-16(25(27)28)12-17(19)20/h4-5,10-12,26H,3,7-9H2,1-2H3
InChIKey
JJHPULOTTFXKFG-UHFFFAOYSA-N
Compound name
3-[4-[(2-bromo-6-methyl-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

445.07495 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.08223 200.0
[M+Na]+ 468.06417 208.8
[M-H]- 444.06767 207.3
[M+NH4]+ 463.10877 210.5
[M+K]+ 484.03811 193.5
[M+H-H2O]+ 428.07221 191.5
[M+HCOO]- 490.07315 222.7
[M+CH3COO]- 504.08880 239.8
[M+Na-2H]- 466.04962 202.8
[M]+ 445.07440 213.2
[M]- 445.07550 213.2
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