CID 3054041

70733-95-8

Structural Information

Molecular Formula
C12H15NO4S
SMILES
COC1=CC(=CC(=C1O)O)C(=S)N2CCOCC2
InChI
InChI=1S/C12H15NO4S/c1-16-10-7-8(6-9(14)11(10)15)12(18)13-2-4-17-5-3-13/h6-7,14-15H,2-5H2,1H3
InChIKey
JQMKUHHFZBNNPK-UHFFFAOYSA-N
Compound name
(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.07217 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07945 158.4
[M+Na]+ 292.06139 164.6
[M-H]- 268.06489 161.7
[M+NH4]+ 287.10599 171.3
[M+K]+ 308.03533 162.1
[M+H-H2O]+ 252.06943 151.5
[M+HCOO]- 314.07037 169.0
[M+CH3COO]- 328.08602 189.8
[M+Na-2H]- 290.04684 158.7
[M]+ 269.07162 157.8
[M]- 269.07272 157.8
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

No patent data available for this compound.