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]+ 311.157636 176.0
[M+Na]+ 333.139578 182.5
[M-H]- 309.143084 182.4
[M+NH4]+ 328.184183 191.8
[M+K]+ 349.113518 179.3
[M+H-H2O]+ 293.147620 168.7
[M+HCOO]- 355.148561 186.0
[M+CH3COO]- 369.164211 185.4
[M+Na-2H]- 331.125026 174.3
[M]+ 310.14981142 170.9
[M]- 310.15090858 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.