CID 170545

41622-04-2

Structural Information

Molecular Formula
C21H23BrN6O5
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCOC)CCOC)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])C#N
InChI
InChI=1S/C21H23BrN6O5/c1-14(29)24-20-12-16(27(6-8-32-2)7-9-33-3)4-5-19(20)25-26-21-15(13-23)10-17(28(30)31)11-18(21)22/h4-5,10-12H,6-9H2,1-3H3,(H,24,29)
InChIKey
IMTYOCTYFKYQBZ-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-methoxyethyl)amino]-2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

78
Patents

518.0913 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.09858 213.4
[M+Na]+ 541.08052 219.9
[M-H]- 517.08402 221.0
[M+NH4]+ 536.12512 220.9
[M+K]+ 557.05446 206.5
[M+H-H2O]+ 501.08856 203.2
[M+HCOO]- 563.08950 236.6
[M+CH3COO]- 577.10515 253.6
[M+Na-2H]- 539.06597 215.5
[M]+ 518.09075 228.4
[M]- 518.09185 228.4
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