CID 42345

57462-90-5

Structural Information

Molecular Formula
C16H21ClN2O2
SMILES
CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(C)N3CCCC3
InChI
InChI=1S/C16H21ClN2O2/c1-11(18-7-3-4-8-18)10-19-14-9-13(17)5-6-15(14)21-12(2)16(19)20/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
InChIKey
BYDGEEKZTWGTHL-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-4-(2-pyrrolidin-1-ylpropyl)-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12915 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13643 173.9
[M+Na]+ 331.11837 181.2
[M-H]- 307.12187 178.6
[M+NH4]+ 326.16297 188.4
[M+K]+ 347.09231 177.0
[M+H-H2O]+ 291.12641 165.8
[M+HCOO]- 353.12735 183.5
[M+CH3COO]- 367.14300 184.0
[M+Na-2H]- 329.10382 172.9
[M]+ 308.12860 174.1
[M]- 308.12970 174.1
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.