CID 3056618

73816-38-3

Structural Information

Molecular Formula
C15H13N5O8
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)NC(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H13N5O8/c21-13-11-9-3-4-10(28-9)12(11)14(22)18(13)17-15(23)16-7-2-1-6(19(24)25)5-8(7)20(26)27/h1-2,5,9-12H,3-4H2,(H2,16,17,23)
InChIKey
LZRMHLVJPLJGNZ-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.07642 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.08370 181.3
[M+Na]+ 414.06564 182.8
[M-H]- 390.06914 187.9
[M+NH4]+ 409.11024 193.7
[M+K]+ 430.03958 174.4
[M+H-H2O]+ 374.07368 184.6
[M+HCOO]- 436.07462 201.0
[M+CH3COO]- 450.09027 211.9
[M+Na-2H]- 412.05109 188.6
[M]+ 391.07587 177.7
[M]- 391.07697 177.7
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.