CID 9555848

Nsc642066

Structural Information

Molecular Formula
C17H20BrN6O5
SMILES
C[N+](C)(C)CC(=O)N/N=C(/C1C(=O)NC(=O)NC1=O)\C(=O)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C17H19BrN6O5/c1-24(2,3)8-11(25)22-23-13(12-14(26)20-17(29)21-15(12)27)16(28)19-10-6-4-9(18)5-7-10/h4-7,12H,8H2,1-3H3,(H3-,19,20,21,22,25,26,27,28,29)/p+1
InChIKey
LLMGQATWDSMFAQ-UHFFFAOYSA-O
Compound name
[2-[(2Z)-2-[2-(4-bromoanilino)-2-oxo-1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.06787 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.07515 188.8
[M+Na]+ 490.05709 193.4
[M-H]- 466.06059 194.5
[M+NH4]+ 485.10169 196.2
[M+K]+ 506.03103 176.5
[M+H-H2O]+ 450.06513 186.5
[M+HCOO]- 512.06607 203.6
[M+CH3COO]- 526.08172 229.1
[M+Na-2H]- 488.04254 194.1
[M]+ 467.06732 201.3
[M]- 467.06842 201.3
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.