CID 363007

Nsc627546

Structural Information

Molecular Formula
C16H15NO3S2
SMILES
COC1=C(C2=C3C(=C1)C=CN=C3C(=C(SC)SC)C2=O)OC
InChI
InChI=1S/C16H15NO3S2/c1-19-9-7-8-5-6-17-13-10(8)11(15(9)20-2)14(18)12(13)16(21-3)22-4/h5-7H,1-4H3
InChIKey
WBYOFJLCELJXPP-UHFFFAOYSA-N
Compound name
3-[bis(methylsulfanyl)methylidene]-10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.04935 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05663 173.6
[M+Na]+ 356.03857 186.0
[M-H]- 332.04207 178.1
[M+NH4]+ 351.08317 192.1
[M+K]+ 372.01251 180.5
[M+H-H2O]+ 316.04661 168.4
[M+HCOO]- 378.04755 185.7
[M+CH3COO]- 392.06320 209.4
[M+Na-2H]- 354.02402 174.8
[M]+ 333.04880 185.8
[M]- 333.04990 185.8
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.