CID 126111

134476-36-1

Structural Information

Molecular Formula
C14H12O3S
SMILES
CCC1=C2C(=CC=C1)OC3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C14H12O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h3-9H,2H2,1H3
InChIKey
HQSRQKBSOOZLHH-UHFFFAOYSA-N
Compound name
1-ethylphenoxathiine 10,10-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

51
Patents

260.05072 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.057996 151.0
[M+Na]+ 283.039938 162.4
[M-H]- 259.043444 157.9
[M+NH4]+ 278.084543 171.6
[M+K]+ 299.013878 159.2
[M+H-H2O]+ 243.047980 145.0
[M+HCOO]- 305.048921 167.3
[M+CH3COO]- 319.064571 164.7
[M+Na-2H]- 281.025386 159.5
[M]+ 260.05017142 156.2
[M]- 260.05126858 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe