CID 42333

57462-79-0

Structural Information

Molecular Formula
C17H24ClN3O2
SMILES
CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCCN3CCN(CC3)C
InChI
InChI=1S/C17H24ClN3O2/c1-13-17(22)21(15-12-14(18)4-5-16(15)23-13)7-3-6-20-10-8-19(2)9-11-20/h4-5,12-13H,3,6-11H2,1-2H3
InChIKey
SJPKVXCZEIRDCO-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1557 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.162976 183.7
[M+Na]+ 360.144918 190.8
[M-H]- 336.148424 186.4
[M+NH4]+ 355.189523 193.8
[M+K]+ 376.118858 185.8
[M+H-H2O]+ 320.152960 173.3
[M+HCOO]- 382.153901 190.2
[M+CH3COO]- 396.169551 192.0
[M+Na-2H]- 358.130366 184.1
[M]+ 337.15515142 183.4
[M]- 337.15624858 183.4
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.