CID 370543

Nsc643770

Structural Information

Molecular Formula
C16H11N5O6
SMILES
C1=CC(=CC=C1C#N)C(C2C(=O)NC(=O)NC2=O)C3C(=O)NC(=O)NC3=O
InChI
InChI=1S/C16H11N5O6/c17-5-6-1-3-7(4-2-6)8(9-11(22)18-15(26)19-12(9)23)10-13(24)20-16(27)21-14(10)25/h1-4,8-10H,(H2,18,19,22,23,26)(H2,20,21,24,25,27)
InChIKey
GJIPWMKMTGHELE-UHFFFAOYSA-N
Compound name
4-[bis(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.07092 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.07820 185.6
[M+Na]+ 392.06014 192.6
[M-H]- 368.06364 183.0
[M+NH4]+ 387.10474 187.7
[M+K]+ 408.03408 185.4
[M+H-H2O]+ 352.06818 169.3
[M+HCOO]- 414.06912 189.0
[M+CH3COO]- 428.08477 218.4
[M+Na-2H]- 390.04559 181.5
[M]+ 369.07037 171.0
[M]- 369.07147 171.0
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.