CID 105888

3-(4-((2-bromo-6-chloro-4-nitrophenyl)azo)-n-(2-hydroxyethyl)-m-toluidino)propionitrile

Structural Information

Molecular Formula
C18H17BrClN5O3
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCO)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H17BrClN5O3/c1-12-9-13(24(7-8-26)6-2-5-21)3-4-17(12)22-23-18-15(19)10-14(25(27)28)11-16(18)20/h3-4,9-11,26H,2,6-8H2,1H3
InChIKey
KNLRNIIYSGYUCY-UHFFFAOYSA-N
Compound name
3-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.02032 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.02760 203.6
[M+Na]+ 488.00954 213.6
[M-H]- 464.01304 210.8
[M+NH4]+ 483.05414 214.2
[M+K]+ 503.98348 196.9
[M+H-H2O]+ 448.01758 196.3
[M+HCOO]- 510.01852 222.7
[M+CH3COO]- 524.03417 240.2
[M+Na-2H]- 485.99499 206.2
[M]+ 465.01977 218.6
[M]- 465.02087 218.6
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.