CID 166303

Dtxsid4072607

Structural Information

Molecular Formula
C22H24BrN5O4
SMILES
CCCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])C#N)C
InChI
InChI=1S/C22H24BrN5O4/c1-4-5-8-27(9-10-32-16(3)29)18-6-7-21(15(2)11-18)25-26-22-17(14-24)12-19(28(30)31)13-20(22)23/h6-7,11-13H,4-5,8-10H2,1-3H3
InChIKey
MEJVRNGBUURVPB-UHFFFAOYSA-N
Compound name
2-[4-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-N-butyl-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

501.10117 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.10845 214.1
[M+Na]+ 524.09039 221.8
[M-H]- 500.09389 222.0
[M+NH4]+ 519.13499 222.9
[M+K]+ 540.06433 207.2
[M+H-H2O]+ 484.09843 204.7
[M+HCOO]- 546.09937 236.4
[M+CH3COO]- 560.11502 250.2
[M+Na-2H]- 522.07584 215.0
[M]+ 501.10062 229.3
[M]- 501.10172 229.3
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