CID 162281

37984-46-6

Structural Information

Molecular Formula
C18H16ClN7O6
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)NCCC#N
InChI
InChI=1S/C18H16ClN7O6/c1-10(27)22-13-8-15(21-5-3-4-20)17(32-2)9-14(13)23-24-18-12(19)6-11(25(28)29)7-16(18)26(30)31/h6-9,21H,3,5H2,1-2H3,(H,22,27)
InChIKey
GMEGSBXYAAPXTD-UHFFFAOYSA-N
Compound name
N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(2-cyanoethylamino)-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

461.08505 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.09233 216.7
[M+Na]+ 484.07427 220.7
[M-H]- 460.07777 222.4
[M+NH4]+ 479.11887 221.9
[M+K]+ 500.04821 210.9
[M+H-H2O]+ 444.08231 208.6
[M+HCOO]- 506.08325 236.7
[M+CH3COO]- 520.09890 240.8
[M+Na-2H]- 482.05972 219.7
[M]+ 461.08450 213.0
[M]- 461.08560 213.0
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.