CID 9579440

8-methoxy-3-methyl-2,3-dihydrothiopyrano[3,2-b]benzothiophen-4-one oxime

Structural Information

Molecular Formula
C13H13NO2S2
SMILES
CC\1CSC2=C(/C1=N/O)SC3=C2C=C(C=C3)OC
InChI
InChI=1S/C13H13NO2S2/c1-7-6-17-12-9-5-8(16-2)3-4-10(9)18-13(12)11(7)14-15/h3-5,7,15H,6H2,1-2H3/b14-11+
InChIKey
VKOPKNIAXNWHGD-SDNWHVSQSA-N
Compound name
(NE)-N-(8-methoxy-3-methyl-2,3-dihydrothiopyrano[3,2-b][1]benzothiol-4-ylidene)hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.03876 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.04604 155.9
[M+Na]+ 302.02798 166.6
[M-H]- 278.03148 161.6
[M+NH4]+ 297.07258 177.1
[M+K]+ 318.00192 161.4
[M+H-H2O]+ 262.03602 151.4
[M+HCOO]- 324.03696 169.1
[M+CH3COO]- 338.05261 168.7
[M+Na-2H]- 300.01343 159.0
[M]+ 279.03821 161.1
[M]- 279.03931 161.1
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.