CID 42313

57462-65-4

Structural Information

Molecular Formula
C15H20ClN3O4
SMILES
CCN(CC)CCN1C2=CC(=C(C=C2OC(C1=O)C)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H20ClN3O4/c1-4-17(5-2)6-7-18-13-9-12(19(21)22)11(16)8-14(13)23-10(3)15(18)20/h8-10H,4-7H2,1-3H3
InChIKey
BKOPBLNWEYTSOE-UHFFFAOYSA-N
Compound name
7-chloro-4-[2-(diethylamino)ethyl]-2-methyl-6-nitro-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.11423 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12151 179.6
[M+Na]+ 364.10345 186.4
[M-H]- 340.10695 184.2
[M+NH4]+ 359.14805 192.2
[M+K]+ 380.07739 180.2
[M+H-H2O]+ 324.11149 176.9
[M+HCOO]- 386.11243 195.2
[M+CH3COO]- 400.12808 212.9
[M+Na-2H]- 362.08890 183.7
[M]+ 341.11368 183.9
[M]- 341.11478 183.9
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.