CID 117708

26021-21-6

Structural Information

Molecular Formula
C17H17BrN6O7
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)NCCO
InChI
InChI=1S/C17H17BrN6O7/c1-9(26)20-12-7-14(19-3-4-25)16(31-2)8-13(12)21-22-17-11(18)5-10(23(27)28)6-15(17)24(29)30/h5-8,19,25H,3-4H2,1-2H3,(H,20,26)
InChIKey
CRBUORCFUHHVQU-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(2-hydroxyethylamino)-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

496.0342 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.04148 199.1
[M+Na]+ 519.02342 203.0
[M-H]- 495.02692 207.9
[M+NH4]+ 514.06802 259.6
[M+K]+ 534.99736 185.2
[M+H-H2O]+ 479.03146 199.5
[M+HCOO]- 541.03240 269.5
[M+CH3COO]- 555.04805 233.3
[M+Na-2H]- 517.00887 206.2
[M]+ 496.03365 216.4
[M]- 496.03475 216.4
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

patents stripe