CID 3040010

Brn 0813762

Structural Information

Molecular Formula
C16H24N2O2S
SMILES
CS(=O)(=O)N1CCN(CC1)C2=CC3=C(CCCCC3)C=C2
InChI
InChI=1S/C16H24N2O2S/c1-21(19,20)18-11-9-17(10-12-18)16-8-7-14-5-3-2-4-6-15(14)13-16/h7-8,13H,2-6,9-12H2,1H3
InChIKey
OKIVVGDPVDBMPH-UHFFFAOYSA-N
Compound name
1-methylsulfonyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.15585 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16313 172.0
[M+Na]+ 331.14507 175.2
[M-H]- 307.14857 176.2
[M+NH4]+ 326.18967 184.1
[M+K]+ 347.11901 175.2
[M+H-H2O]+ 291.15311 163.8
[M+HCOO]- 353.15405 179.8
[M+CH3COO]- 367.16970 180.1
[M+Na-2H]- 329.13052 173.2
[M]+ 308.15530 165.4
[M]- 308.15640 165.4
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.