CID 3019850

84385-44-4

Structural Information

Molecular Formula
C18H17ClN6O6
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)NCC=C
InChI
InChI=1S/C18H17ClN6O6/c1-4-5-20-15-8-13(21-10(2)26)14(9-17(15)31-3)22-23-18-12(19)6-11(24(27)28)7-16(18)25(29)30/h4,6-9,20H,1,5H2,2-3H3,(H,21,26)
InChIKey
OZNDVUMCDNKAGE-UHFFFAOYSA-N
Compound name
N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-4-methoxy-5-(prop-2-enylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.0898 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09708 204.3
[M+Na]+ 471.07902 207.4
[M-H]- 447.08252 212.5
[M+NH4]+ 466.12362 211.6
[M+K]+ 487.05296 196.5
[M+H-H2O]+ 431.08706 203.4
[M+HCOO]- 493.08800 229.4
[M+CH3COO]- 507.10365 232.3
[M+Na-2H]- 469.06447 209.7
[M]+ 448.08925 206.2
[M]- 448.09035 206.2
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.