CID 487522

2-[(3,5-dinitrobenzoyl)amino]ethyl-diethyl-methyl-ammonium

Structural Information

Molecular Formula
C14H21N4O5
SMILES
CC[N+](C)(CC)CCNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H20N4O5/c1-4-18(3,5-2)7-6-15-14(19)11-8-12(16(20)21)10-13(9-11)17(22)23/h8-10H,4-7H2,1-3H3/p+1
InChIKey
GPKSCEKJIWSZOP-UHFFFAOYSA-O
Compound name
2-[(3,5-dinitrobenzoyl)amino]ethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.15118 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.15846 215.6
[M+Na]+ 348.14040 226.1
[M-H]- 324.14390 220.7
[M+NH4]+ 343.18500 221.5
[M+K]+ 364.11434 217.2
[M+H-H2O]+ 308.14844 177.1
[M+HCOO]- 370.14938 235.5
[M+CH3COO]- 384.16503 199.1
[M+Na-2H]- 346.12585 183.3
[M]+ 325.15063 207.0
[M]- 325.15173 207.0
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.