CID 3048001

N 748

Structural Information

Molecular Formula
C21H24N2S
SMILES
CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C21H24N2S/c1-22-13-15-23(16-14-22)12-6-9-17-18-7-2-4-10-20(18)24-21-11-5-3-8-19(17)21/h2-5,7-11H,6,12-16H2,1H3
InChIKey
MVMULHSZWQNJKA-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-thioxanthen-9-ylidenepropyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.16602 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.17330 179.0
[M+Na]+ 359.15524 184.7
[M-H]- 335.15874 182.8
[M+NH4]+ 354.19984 192.2
[M+K]+ 375.12918 177.0
[M+H-H2O]+ 319.16328 169.0
[M+HCOO]- 381.16422 187.5
[M+CH3COO]- 395.17987 187.2
[M+Na-2H]- 357.14069 180.9
[M]+ 336.16547 175.8
[M]- 336.16657 175.8
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