CID 13260559

89431-79-8

Structural Information

Molecular Formula
C21H25NO4S
SMILES
CC1=CC=C(C=C1)S(=O)CCCCOC2=CC3=C(C=C2)NC(=O)OC3(C)C
InChI
InChI=1S/C21H25NO4S/c1-15-6-9-17(10-7-15)27(24)13-5-4-12-25-16-8-11-19-18(14-16)21(2,3)26-20(23)22-19/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,23)
InChIKey
SWCBMQNZNTUHSN-UHFFFAOYSA-N
Compound name
4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

387.15042 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15770 190.2
[M+Na]+ 410.13964 197.1
[M-H]- 386.14314 195.2
[M+NH4]+ 405.18424 201.9
[M+K]+ 426.11358 193.0
[M+H-H2O]+ 370.14768 181.9
[M+HCOO]- 432.14862 200.6
[M+CH3COO]- 446.16427 217.1
[M+Na-2H]- 408.12509 191.6
[M]+ 387.14987 194.8
[M]- 387.15097 194.8
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