CID 286533

Nsc144990

Structural Information

Molecular Formula
C22H20Br2N2O4
SMILES
CC1=CC(=C(C(=C1C(=O)C2=NO[N+](=C2C(=O)C3=C(C(=C(C=C3C)C)Br)C)[O-])C)Br)C
InChI
InChI=1S/C22H20Br2N2O4/c1-9-7-11(3)17(23)13(5)15(9)21(27)19-20(26(29)30-25-19)22(28)16-10(2)8-12(4)18(24)14(16)6/h7-8H,1-6H3
InChIKey
UQJUSMRDTWBHAG-UHFFFAOYSA-N
Compound name
[4-(3-bromo-2,4,6-trimethylbenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3-bromo-2,4,6-trimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.979 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.98628 201.9
[M+Na]+ 556.96822 212.8
[M-H]- 532.97172 212.1
[M+NH4]+ 552.01282 211.6
[M+K]+ 572.94216 194.9
[M+H-H2O]+ 516.97626 211.2
[M+HCOO]- 578.97720 213.1
[M+CH3COO]- 592.99285 234.4
[M+Na-2H]- 554.95367 200.7
[M]+ 533.97845 239.8
[M]- 533.97955 239.8
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.