CID 102698

Einecs 217-395-2

Structural Information

Molecular Formula
C18H14ClN5O6
SMILES
CN1C(=O)C(C(=O)N(C1=O)C2=CC(=CC=C2)Cl)N=NC3=C(C=C(C=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C18H14ClN5O6/c1-22-16(25)15(17(26)23(18(22)27)11-5-3-4-10(19)8-11)21-20-13-7-6-12(30-2)9-14(13)24(28)29/h3-9,15H,1-2H3
InChIKey
MRUWXPLBWROTCB-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-5-[(4-methoxy-2-nitrophenyl)diazenyl]-3-methyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

431.06326 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.07054 198.4
[M+Na]+ 454.05248 205.9
[M-H]- 430.05598 208.4
[M+NH4]+ 449.09708 205.6
[M+K]+ 470.02642 198.1
[M+H-H2O]+ 414.06052 191.7
[M+HCOO]- 476.06146 217.8
[M+CH3COO]- 490.07711 230.6
[M+Na-2H]- 452.03793 202.0
[M]+ 431.06271 201.5
[M]- 431.06381 201.5
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

No patent data available for this compound.