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 170.9
[M+Na]+ 350.08779 183.8
[M+NH4]+ 345.13239 177.7
[M+K]+ 366.06173 181.3
[M-H]- 326.09129 175.1
[M+Na-2H]- 348.07324 173.5
[M]+ 327.09802 174.0
[M]- 327.09912 174.0
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.