CID 213375

26281-66-3

Structural Information

Molecular Formula
C9H16N4O4
SMILES
CC(C)OC(=O)C1CCCN=C(N1)N[N+](=O)[O-]
InChI
InChI=1S/C9H16N4O4/c1-6(2)17-8(14)7-4-3-5-10-9(11-7)12-13(15)16/h6-7H,3-5H2,1-2H3,(H2,10,11,12)
InChIKey
PLVLCORAOVHTEX-UHFFFAOYSA-N
Compound name
propan-2-yl 2-nitramido-4,5,6,7-tetrahydro-1H-1,3-diazepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.11716 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12444 150.2
[M+Na]+ 267.10638 152.3
[M-H]- 243.10988 150.8
[M+NH4]+ 262.15098 161.9
[M+K]+ 283.08032 153.2
[M+H-H2O]+ 227.11442 145.8
[M+HCOO]- 289.11536 168.2
[M+CH3COO]- 303.13101 186.8
[M+Na-2H]- 265.09183 154.8
[M]+ 244.11661 142.6
[M]- 244.11771 142.6
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.