CID 477139

6-chloro-4-cyclopropyl-4-[3-(dimethylamino)prop-1-ynyl]-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C16H17ClN2O2
SMILES
CN(C)CC#CC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C3CC3
InChI
InChI=1S/C16H17ClN2O2/c1-19(2)9-3-8-16(11-4-5-11)13-10-12(17)6-7-14(13)18-15(20)21-16/h6-7,10-11H,4-5,9H2,1-2H3,(H,18,20)
InChIKey
HMFVQKOJGNGWLE-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-[3-(dimethylamino)prop-1-ynyl]-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.09787 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10515 164.8
[M+Na]+ 327.08709 181.1
[M-H]- 303.09059 171.3
[M+NH4]+ 322.13169 176.6
[M+K]+ 343.06103 171.3
[M+H-H2O]+ 287.09513 155.1
[M+HCOO]- 349.09607 175.2
[M+CH3COO]- 363.11172 175.8
[M+Na-2H]- 325.07254 170.1
[M]+ 304.09732 165.0
[M]- 304.09842 165.0
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.