CID 88514

20371-10-2

Structural Information

Molecular Formula
C17H16BrN5O3
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])Br)N(CCC#N)CCO
InChI
InChI=1S/C17H16BrN5O3/c18-16-12-15(23(25)26)6-7-17(16)21-20-13-2-4-14(5-3-13)22(10-11-24)9-1-8-19/h2-7,12,24H,1,9-11H2
InChIKey
MJSFZNFCRPQTTB-UHFFFAOYSA-N
Compound name
3-[4-[(2-bromo-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

417.04364 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.05092 192.8
[M+Na]+ 440.03286 195.3
[M+NH4]+ 435.07746 193.0
[M+K]+ 456.00680 192.9
[M-H]- 416.03636 190.7
[M+Na-2H]- 438.01831 193.8
[M]+ 417.04309 190.6
[M]- 417.04419 190.6
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.