CID 42343

4h-1,4-benzoxazin-3-one, 2,3-dihydro-8-chloro-4-(2-(dimethylamino)propyl)-2-methyl-6-nitro-, hydrochloride

Structural Information

Molecular Formula
C14H18ClN3O4
SMILES
CC1C(=O)N(C2=C(O1)C(=CC(=C2)[N+](=O)[O-])Cl)CC(C)N(C)C
InChI
InChI=1S/C14H18ClN3O4/c1-8(16(3)4)7-17-12-6-10(18(20)21)5-11(15)13(12)22-9(2)14(17)19/h5-6,8-9H,7H2,1-4H3
InChIKey
XIPWGRHHRBSABJ-UHFFFAOYSA-N
Compound name
8-chloro-4-[2-(dimethylamino)propyl]-2-methyl-6-nitro-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.09857 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10585 173.6
[M+Na]+ 350.08779 180.7
[M-H]- 326.09129 178.6
[M+NH4]+ 345.13239 186.8
[M+K]+ 366.06173 175.2
[M+H-H2O]+ 310.09583 171.5
[M+HCOO]- 372.09677 188.7
[M+CH3COO]- 386.11242 210.7
[M+Na-2H]- 348.07324 177.3
[M]+ 327.09802 177.1
[M]- 327.09912 177.1
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.