CID 29830

Brn 2225758

Structural Information

Molecular Formula
C4H5N5O10
SMILES
C(C(=O)O)N(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C4H5N5O10/c10-3(11)1-5(9(18)19)2-4(6(12)13,7(14)15)8(16)17/h1-2H2,(H,10,11)
InChIKey
MTDCMUSVMUPSLX-UHFFFAOYSA-N
Compound name
2-[nitro(2,2,2-trinitroethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.00363 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.01091 193.1
[M+Na]+ 305.99285 198.2
[M-H]- 281.99635 203.1
[M+NH4]+ 301.03745 203.4
[M+K]+ 321.96679 197.0
[M+H-H2O]+ 266.00089 166.9
[M+HCOO]- 328.00183 200.8
[M+CH3COO]- 342.01748 182.4
[M+Na-2H]- 303.97830 190.6
[M]+ 283.00308 180.8
[M]- 283.00418 180.8
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

patents stripe