CID 116782

Einecs 274-733-1

Structural Information

Molecular Formula
C20H18BrN5O5
SMILES
COCCCNC1=CC=C(C2=CC=CC=C21)N=NC3=C(C=C(C=C3Br)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H18BrN5O5/c1-31-10-4-9-22-17-7-8-18(15-6-3-2-5-14(15)17)23-24-20-16(21)11-13(25(27)28)12-19(20)26(29)30/h2-3,5-8,11-12,22H,4,9-10H2,1H3
InChIKey
MMJKUMWJCYGICY-UHFFFAOYSA-N
Compound name
4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(3-methoxypropyl)naphthalen-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

487.04913 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.05641 205.1
[M+Na]+ 510.03835 209.6
[M-H]- 486.04185 215.5
[M+NH4]+ 505.08295 214.6
[M+K]+ 526.01229 191.2
[M+H-H2O]+ 470.04639 206.2
[M+HCOO]- 532.04733 229.7
[M+CH3COO]- 546.06298 233.3
[M+Na-2H]- 508.02380 214.1
[M]+ 487.04858 223.7
[M]- 487.04968 223.7
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.