CID 3077688

Thieno(2',3':2,3)thiepino(4,5-c)pyridazin-3(2h)-one, 2-(4-chlorophenyl)-9-ethyl-5,6-dihydro-

Structural Information

Molecular Formula
C18H15ClN2OS2
SMILES
CCC1=CC2=C(S1)SCCC3=CC(=O)N(N=C32)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H15ClN2OS2/c1-2-14-10-15-17-11(7-8-23-18(15)24-14)9-16(22)21(20-17)13-5-3-12(19)4-6-13/h3-6,9-10H,2,7-8H2,1H3
InChIKey
XBOHQKXCRHALKS-UHFFFAOYSA-N
Compound name
13-(4-chlorophenyl)-4-ethyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10-tetraen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

374.03143 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.03871 186.3
[M+Na]+ 397.02065 197.5
[M-H]- 373.02415 193.5
[M+NH4]+ 392.06525 201.2
[M+K]+ 412.99459 194.0
[M+H-H2O]+ 357.02869 180.2
[M+HCOO]- 419.02963 191.6
[M+CH3COO]- 433.04528 196.3
[M+Na-2H]- 395.00610 185.4
[M]+ 374.03088 189.3
[M]- 374.03198 189.3
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

patents stripe