CID 3085657

71889-11-7

Structural Information

Molecular Formula
C22H27BrN6O7
SMILES
CCC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OCCOC)N(CC)CC
InChI
InChI=1S/C22H27BrN6O7/c1-5-21(30)24-16-12-18(27(6-2)7-3)20(36-9-8-35-4)13-17(16)25-26-22-15(23)10-14(28(31)32)11-19(22)29(33)34/h10-13H,5-9H2,1-4H3,(H,24,30)
InChIKey
XHEQOJNWMASGCV-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)-4-(2-methoxyethoxy)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.1125 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.11978 266.4
[M+Na]+ 589.10172 281.1
[M-H]- 565.10522 276.4
[M+NH4]+ 584.14632 277.5
[M+K]+ 605.07566 272.4
[M+H-H2O]+ 549.10976 223.0
[M+HCOO]- 611.11070 281.3
[M+CH3COO]- 625.12635 251.4
[M+Na-2H]- 587.08717 228.0
[M]+ 566.11195 252.9
[M]- 566.11305 252.9
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.