CID 3002116

Nsc680923

Structural Information

Molecular Formula
C12H12N2O2S2
SMILES
CCC1C(=O)N2C3=C(C=C(C=C3S1)OC)NC2=S
InChI
InChI=1S/C12H12N2O2S2/c1-3-8-11(15)14-10-7(13-12(14)17)4-6(16-2)5-9(10)18-8/h4-5,8H,3H2,1-2H3,(H,13,17)
InChIKey
GABSAKTVYMBPGI-UHFFFAOYSA-N
Compound name
10-ethyl-6-methoxy-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

280.03403 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.04131 157.6
[M+Na]+ 303.02325 170.2
[M-H]- 279.02675 159.2
[M+NH4]+ 298.06785 176.4
[M+K]+ 318.99719 163.9
[M+H-H2O]+ 263.03129 153.0
[M+HCOO]- 325.03223 166.5
[M+CH3COO]- 339.04788 169.6
[M+Na-2H]- 301.00870 159.1
[M]+ 280.03348 163.9
[M]- 280.03458 163.9
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.