CID 117707

Disperse blue 94

Structural Information

Molecular Formula
C20H20BrN7O7
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCC#N)CCO
InChI
InChI=1S/C20H20BrN7O7/c1-12(30)23-15-10-17(26(6-7-29)5-3-4-22)19(35-2)11-16(15)24-25-20-14(21)8-13(27(31)32)9-18(20)28(33)34/h8-11,29H,3,5-7H2,1-2H3,(H,23,30)
InChIKey
MJEWVKATPDZNHU-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

549.0607 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.06798 207.6
[M+Na]+ 572.04992 210.7
[M+NH4]+ 567.09452 213.1
[M+K]+ 588.02386 215.5
[M-H]- 548.05342 204.7
[M+Na-2H]- 570.03537 202.4
[M]+ 549.06015 208.5
[M]- 549.06125 208.5
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