CID 6454204

Einecs 262-813-9

Structural Information

Molecular Formula
C16H15Br2ClN4O4
SMILES
C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br
InChI
InChI=1S/C16H15Br2ClN4O4/c17-12-7-11(23(26)27)8-13(18)16(12)21-20-15-2-1-10(9-14(15)19)22(3-5-24)4-6-25/h1-2,7-9,24-25H,3-6H2
InChIKey
NMNGPGUKCHNKOE-UHFFFAOYSA-N
Compound name
2-[3-chloro-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

519.91486 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.922136 194.0
[M+Na]+ 542.904078 200.9
[M-H]- 518.907584 202.7
[M+NH4]+ 537.948683 204.9
[M+K]+ 558.878018 180.6
[M+H-H2O]+ 502.912120 199.9
[M+HCOO]- 564.913061 208.5
[M+CH3COO]- 578.928711 236.0
[M+Na-2H]- 540.889526 197.7
[M]+ 519.91431142 230.2
[M]- 519.91540858 230.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe