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]+ 309.136426 173.9
[M+Na]+ 331.118368 181.2
[M-H]- 307.121874 178.6
[M+NH4]+ 326.162973 188.4
[M+K]+ 347.092308 177.0
[M+H-H2O]+ 291.126410 165.8
[M+HCOO]- 353.127351 183.5
[M+CH3COO]- 367.143001 184.0
[M+Na-2H]- 329.103816 172.9
[M]+ 308.12860142 174.1
[M]- 308.12969858 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.