CID 40241

Buban 37

Structural Information

Molecular Formula
C14H19N3O5
SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C14H19N3O5/c1-4-6-15(7-5-2)14-12(16(19)20)8-11(10(3)18)9-13(14)17(21)22/h8-9H,4-7H2,1-3H3
InChIKey
VAKVTKYOQPQPJM-UHFFFAOYSA-N
Compound name
1-[4-(dipropylamino)-3,5-dinitrophenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

104
Patents

309.13248 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13976 172.4
[M+Na]+ 332.12170 176.6
[M-H]- 308.12520 176.9
[M+NH4]+ 327.16630 199.5
[M+K]+ 348.09564 167.8
[M+H-H2O]+ 292.12974 173.8
[M+HCOO]- 354.13068 208.0
[M+CH3COO]- 368.14633 203.0
[M+Na-2H]- 330.10715 176.4
[M]+ 309.13193 172.7
[M]- 309.13303 172.7
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

patents stripe