CID 16217139

82321-04-8

Structural Information

Molecular Formula
C16H18N4O8
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H18N4O8/c21-14-7-8-15(22)18(14)28-16(23)4-2-1-3-9-17-12-6-5-11(19(24)25)10-13(12)20(26)27/h5-6,10,17H,1-4,7-9H2
InChIKey
IYBNUJCDIAGXNX-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 6-(2,4-dinitroanilino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

394.11246 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11974 182.8
[M+Na]+ 417.10168 189.3
[M+NH4]+ 412.14628 191.9
[M+K]+ 433.07562 198.7
[M-H]- 393.10518 179.9
[M+Na-2H]- 415.08713 180.9
[M]+ 394.11191 185.2
[M]- 394.11301 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe