CID 3075971

129477-46-9

Structural Information

Molecular Formula
C19H20N2O2S
SMILES
CC1=CC2=C(S1)CCCC3C2=NN(C(=O)C3)C4=CC=C(C=C4)OC
InChI
InChI=1S/C19H20N2O2S/c1-12-10-16-17(24-12)5-3-4-13-11-18(22)21(20-19(13)16)14-6-8-15(23-2)9-7-14/h6-10,13H,3-5,11H2,1-2H3
InChIKey
XZFFJKDULWTINY-UHFFFAOYSA-N
Compound name
13-(4-methoxyphenyl)-4-methyl-5-thia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

340.12454 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13182 181.8
[M+Na]+ 363.11376 189.5
[M-H]- 339.11726 188.9
[M+NH4]+ 358.15836 196.5
[M+K]+ 379.08770 187.8
[M+H-H2O]+ 323.12180 174.6
[M+HCOO]- 385.12274 193.4
[M+CH3COO]- 399.13839 191.6
[M+Na-2H]- 361.09921 180.8
[M]+ 340.12399 181.1
[M]- 340.12509 181.1
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