CID 40947

4h-benzo(5,6)cyclohepta(1,2-d)thiazole, 9,10-dihydro-2-methyl-4-(1-methyl-4-piperidylidene)-, fumarate (1:1)

Structural Information

Molecular Formula
C19H22N2S
SMILES
CC1=NC2=C(S1)CCC3=CC=CC=C3C2=C4CCN(CC4)C
InChI
InChI=1S/C19H22N2S/c1-13-20-19-17(22-13)8-7-14-5-3-4-6-16(14)18(19)15-9-11-21(2)12-10-15/h3-6H,7-12H2,1-2H3
InChIKey
XUBVVIYVOZTAHK-UHFFFAOYSA-N
Compound name
5-methyl-2-(1-methylpiperidin-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.15036 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15764 176.0
[M+Na]+ 333.13958 182.5
[M-H]- 309.14308 182.4
[M+NH4]+ 328.18418 191.8
[M+K]+ 349.11352 179.3
[M+H-H2O]+ 293.14762 168.7
[M+HCOO]- 355.14856 186.0
[M+CH3COO]- 369.16421 185.4
[M+Na-2H]- 331.12503 174.3
[M]+ 310.14981 170.9
[M]- 310.15091 170.9
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.