CID 110108

Einecs 269-952-4

Structural Information

Molecular Formula
C18H14BrN5O5
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C(C=C3Br)[N+](=O)[O-])[N+](=O)[O-])NCCO
InChI
InChI=1S/C18H14BrN5O5/c19-14-9-11(23(26)27)10-17(24(28)29)18(14)22-21-16-6-5-15(20-7-8-25)12-3-1-2-4-13(12)16/h1-6,9-10,20,25H,7-8H2
InChIKey
VWGJTRUCDOJLSW-UHFFFAOYSA-N
Compound name
2-[[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]naphthalen-1-yl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

459.01782 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.02510 194.6
[M+Na]+ 482.00704 199.5
[M-H]- 458.01054 204.1
[M+NH4]+ 477.05164 204.5
[M+K]+ 497.98098 180.7
[M+H-H2O]+ 442.01508 196.3
[M+HCOO]- 504.01602 218.6
[M+CH3COO]- 518.03167 225.5
[M+Na-2H]- 479.99249 204.4
[M]+ 459.01727 211.1
[M]- 459.01837 211.1
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.