CID 214699

Brn 0725945

Structural Information

Molecular Formula
C19H23N3O7
SMILES
CCCC(C)N1C(=O)C(C(=O)NC1=O)(CCC)C2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C19H23N3O7/c1-4-6-11(3)21-17(26)19(9-5-2,16(25)20-18(21)27)14-10-12(22(28)29)7-8-13(14)15(23)24/h7-8,10-11H,4-6,9H2,1-3H3,(H,23,24)(H,20,25,27)
InChIKey
TWOYWYFCPVKMAT-UHFFFAOYSA-N
Compound name
4-nitro-2-(2,4,6-trioxo-1-pentan-2-yl-5-propyl-1,3-diazinan-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1536 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.16088 189.6
[M+Na]+ 428.14282 194.4
[M-H]- 404.14632 190.9
[M+NH4]+ 423.18742 197.3
[M+K]+ 444.11676 187.0
[M+H-H2O]+ 388.15086 186.5
[M+HCOO]- 450.15180 203.0
[M+CH3COO]- 464.16745 215.4
[M+Na-2H]- 426.12827 189.8
[M]+ 405.15305 188.0
[M]- 405.15415 188.0
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.