CID 13260557

1,4-dihydro-6-(4-((4-chlorophenyl)sulfinyl)butoxy)-4,4-dimethyl-2h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C20H22ClNO4S
SMILES
CC1(C2=C(C=CC(=C2)OCCCCS(=O)C3=CC=C(C=C3)Cl)NC(=O)O1)C
InChI
InChI=1S/C20H22ClNO4S/c1-20(2)17-13-15(7-10-18(17)22-19(23)26-20)25-11-3-4-12-27(24)16-8-5-14(21)6-9-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKey
XCDKQPABVVPTKU-UHFFFAOYSA-N
Compound name
6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

407.0958 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10308 190.3
[M+Na]+ 430.08502 198.3
[M-H]- 406.08852 195.5
[M+NH4]+ 425.12962 202.2
[M+K]+ 446.05896 193.1
[M+H-H2O]+ 390.09306 183.1
[M+HCOO]- 452.09400 196.6
[M+CH3COO]- 466.10965 217.7
[M+Na-2H]- 428.07047 192.0
[M]+ 407.09525 196.8
[M]- 407.09635 196.8
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

patents stripe