CID 88514

Einecs 243-771-0

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
3
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]+ 418.050916 191.5
[M+Na]+ 440.032858 199.7
[M-H]- 416.036364 198.5
[M+NH4]+ 435.077463 202.5
[M+K]+ 456.006798 184.4
[M+H-H2O]+ 400.040900 183.0
[M+HCOO]- 462.041841 214.8
[M+CH3COO]- 476.057491 232.9
[M+Na-2H]- 438.018306 196.3
[M]+ 417.04309142 203.6
[M]- 417.04418858 203.6
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.