CID 36235

Brn 2002618

Structural Information

Molecular Formula
C4H5ClN4O8
SMILES
C(C(=O)O)N(CC([N+](=O)[O-])([N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C4H5ClN4O8/c5-4(7(12)13,8(14)15)2-6(9(16)17)1-3(10)11/h1-2H2,(H,10,11)
InChIKey
DOLWQPMEVRJODC-UHFFFAOYSA-N
Compound name
2-[(2-chloro-2,2-dinitroethyl)-nitroamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.97958 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.98686 160.1
[M+Na]+ 294.96880 165.6
[M+NH4]+ 290.01340 169.1
[M+K]+ 310.94274 176.1
[M-H]- 270.97230 156.9
[M+Na-2H]- 292.95425 158.7
[M]+ 271.97903 162.4
[M]- 271.98013 162.4
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

No patent data available for this compound.