CID 9579442

[(e)-(8-methoxy-2,3-dihydrothiopyrano[3,2-b]benzothiophen-4-ylidene)amino] acetate

Structural Information

Molecular Formula
C14H13NO3S2
SMILES
CC(=O)O/N=C/1\CCSC2=C1SC3=C2C=C(C=C3)OC
InChI
InChI=1S/C14H13NO3S2/c1-8(16)18-15-11-5-6-19-13-10-7-9(17-2)3-4-12(10)20-14(11)13/h3-4,7H,5-6H2,1-2H3/b15-11+
InChIKey
BWJJAMPMZQNSDY-RVDMUPIBSA-N
Compound name
[(E)-(8-methoxy-2,3-dihydrothiopyrano[3,2-b][1]benzothiol-4-ylidene)amino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.0337 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.04098 164.7
[M+Na]+ 330.02292 174.3
[M-H]- 306.02642 171.4
[M+NH4]+ 325.06752 185.0
[M+K]+ 345.99686 170.2
[M+H-H2O]+ 290.03096 159.6
[M+HCOO]- 352.03190 178.5
[M+CH3COO]- 366.04755 177.0
[M+Na-2H]- 328.00837 167.5
[M]+ 307.03315 171.6
[M]- 307.03425 171.6
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.