CID 386473

Nsc678499

Structural Information

Molecular Formula
C17H16O4S
SMILES
CC1(C=C(OC2=CC=CC=C2O1)S(=O)(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C17H16O4S/c1-17(2)12-16(20-14-10-6-7-11-15(14)21-17)22(18,19)13-8-4-3-5-9-13/h3-12H,1-2H3
InChIKey
VSOBNHIKOBGTCE-UHFFFAOYSA-N
Compound name
4-(benzenesulfonyl)-2,2-dimethyl-1,5-benzodioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.07693 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08421 170.0
[M+Na]+ 339.06615 177.4
[M-H]- 315.06965 180.0
[M+NH4]+ 334.11075 184.2
[M+K]+ 355.04009 180.4
[M+H-H2O]+ 299.07419 164.7
[M+HCOO]- 361.07513 184.3
[M+CH3COO]- 375.09078 181.6
[M+Na-2H]- 337.05160 177.3
[M]+ 316.07638 172.1
[M]- 316.07748 172.1
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.