CID 84186

14071-35-3

Structural Information

Molecular Formula
C19H19BrN6O5
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])C#N
InChI
InChI=1S/C19H19BrN6O5/c1-12(29)22-18-10-14(25(4-6-27)5-7-28)2-3-17(18)23-24-19-13(11-21)8-15(26(30)31)9-16(19)20/h2-3,8-10,27-28H,4-7H2,1H3,(H,22,29)
InChIKey
TZGRVPGNUHVFOB-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-hydroxyethyl)amino]-2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

490.06003 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.06731 207.5
[M+Na]+ 513.04925 207.9
[M+NH4]+ 508.09385 205.6
[M+K]+ 529.02319 207.2
[M-H]- 489.05275 204.2
[M+Na-2H]- 511.03470 206.0
[M]+ 490.05948 204.5
[M]- 490.06058 204.5
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