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 182.0
[M+Na]+ 294.96880 189.8
[M-H]- 270.97230 191.0
[M+NH4]+ 290.01340 191.9
[M+K]+ 310.94274 186.3
[M+H-H2O]+ 254.97684 161.4
[M+HCOO]- 316.97778 193.3
[M+CH3COO]- 330.99343 181.0
[M+Na-2H]- 292.95425 179.6
[M]+ 271.97903 174.9
[M]- 271.98013 174.9
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.