CID 363293

Nsc628112

Structural Information

Molecular Formula
C20H21NO5S
SMILES
COC1=C(C=C2CCC(C3=CC(=O)C(=CC=C3C2=C1OC)SC)NC=O)O
InChI
InChI=1S/C20H21NO5S/c1-25-19-16(24)8-11-4-6-14(21-10-22)13-9-15(23)17(27-3)7-5-12(13)18(11)20(19)26-2/h5,7-10,14,24H,4,6H2,1-3H3,(H,21,22)
InChIKey
SAZPMYMWVSJZGB-UHFFFAOYSA-N
Compound name
N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.11404 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12132 193.2
[M+Na]+ 410.10326 200.0
[M-H]- 386.10676 200.1
[M+NH4]+ 405.14786 204.8
[M+K]+ 426.07720 203.1
[M+H-H2O]+ 370.11130 190.1
[M+HCOO]- 432.11224 205.7
[M+CH3COO]- 446.12789 225.9
[M+Na-2H]- 408.08871 193.0
[M]+ 387.11349 194.6
[M]- 387.11459 194.6
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.