CID 3056120

Brn 0550062

Structural Information

Molecular Formula
C17H23N3S
SMILES
CN1CCN(CC1)CC2CCSC3=C2C4=CC=CC=C4N3
InChI
InChI=1S/C17H23N3S/c1-19-7-9-20(10-8-19)12-13-6-11-21-17-16(13)14-4-2-3-5-15(14)18-17/h2-5,13,18H,6-12H2,1H3
InChIKey
WLWYSODDUKOWPD-UHFFFAOYSA-N
Compound name
4-[(4-methylpiperazin-1-yl)methyl]-2,3,4,9-tetrahydrothiopyrano[2,3-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.16125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.16853 169.2
[M+Na]+ 324.15047 176.4
[M-H]- 300.15397 171.4
[M+NH4]+ 319.19507 184.2
[M+K]+ 340.12441 169.5
[M+H-H2O]+ 284.15851 160.7
[M+HCOO]- 346.15945 177.2
[M+CH3COO]- 360.17510 178.2
[M+Na-2H]- 322.13592 169.5
[M]+ 301.16070 165.6
[M]- 301.16180 165.6
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.