CID 37127

Ethyl n-(2,4-dinitrophenyl)carbamate

Structural Information

Molecular Formula
C9H9N3O6
SMILES
CCOC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O6/c1-2-18-9(13)10-7-4-3-6(11(14)15)5-8(7)12(16)17/h3-5H,2H2,1H3,(H,10,13)
InChIKey
DTOSWNOZWVEWSX-UHFFFAOYSA-N
Compound name
ethyl N-(2,4-dinitrophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

255.04913 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.05641 151.7
[M+Na]+ 278.03835 156.8
[M-H]- 254.04185 155.4
[M+NH4]+ 273.08295 165.9
[M+K]+ 294.01229 148.2
[M+H-H2O]+ 238.04639 153.6
[M+HCOO]- 300.04733 177.9
[M+CH3COO]- 314.06298 184.4
[M+Na-2H]- 276.02380 159.8
[M]+ 255.04858 149.8
[M]- 255.04968 149.8
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