CID 3002117

Nsc672984

Structural Information

Molecular Formula
C16H12N2O2S2
SMILES
COC1=CC2=C3C(=C1)SC(C(=O)N3C(=S)N2)C4=CC=CC=C4
InChI
InChI=1S/C16H12N2O2S2/c1-20-10-7-11-13-12(8-10)22-14(9-5-3-2-4-6-9)15(19)18(13)16(21)17-11/h2-8,14H,1H3,(H,17,21)
InChIKey
RJUSZFLYUPWFAB-UHFFFAOYSA-N
Compound name
6-methoxy-10-phenyl-2-sulfanylidene-9-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.03403 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.04131 170.3
[M+Na]+ 351.02325 182.9
[M-H]- 327.02675 175.1
[M+NH4]+ 346.06785 186.8
[M+K]+ 366.99719 175.2
[M+H-H2O]+ 311.03129 164.6
[M+HCOO]- 373.03223 179.8
[M+CH3COO]- 387.04788 181.7
[M+Na-2H]- 349.00870 172.5
[M]+ 328.03348 175.6
[M]- 328.03458 175.6
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.