CID 21112

Sch 1308

Structural Information

Molecular Formula
C14H19N3O7
SMILES
CCN(CC)CCOC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C14H19N3O7/c1-4-15(5-2)6-7-24-13-11(14(18)23-3)8-10(16(19)20)9-12(13)17(21)22/h8-9H,4-7H2,1-3H3
InChIKey
NCAUZLQEZPYWLI-UHFFFAOYSA-N
Compound name
methyl 2-[2-(diethylamino)ethoxy]-3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1223 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12958 193.3
[M+Na]+ 364.11152 204.1
[M-H]- 340.11502 197.4
[M+NH4]+ 359.15612 203.0
[M+K]+ 380.08546 174.0
[M+H-H2O]+ 324.11956 178.9
[M+HCOO]- 386.12050 209.9
[M+CH3COO]- 400.13615 206.3
[M+Na-2H]- 362.09697 182.7
[M]+ 341.12175 186.8
[M]- 341.12285 186.8
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.