CID 213187

Brn 3001232

Structural Information

Molecular Formula
C9H16N4O8
SMILES
CC(C)C(C(C)COC(=O)N[N+](=O)[O-])OC(=O)N[N+](=O)[O-]
InChI
InChI=1S/C9H16N4O8/c1-5(2)7(21-9(15)11-13(18)19)6(3)4-20-8(14)10-12(16)17/h5-7H,4H2,1-3H3,(H,10,14)(H,11,15)
InChIKey
YXOCDLZOJBAHHU-UHFFFAOYSA-N
Compound name
[2,4-dimethyl-3-(nitrocarbamoyloxy)pentyl] N-nitrocarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0968 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10408 193.8
[M+Na]+ 331.08602 204.1
[M-H]- 307.08952 203.6
[M+NH4]+ 326.13062 204.5
[M+K]+ 347.05996 198.1
[M+H-H2O]+ 291.09406 181.1
[M+HCOO]- 353.09500 196.4
[M+CH3COO]- 367.11065 195.4
[M+Na-2H]- 329.07147 189.4
[M]+ 308.09625 183.6
[M]- 308.09735 183.6
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.