CID 3043110

Brn 0548524

Structural Information

Molecular Formula
C17H26N2O2S
SMILES
CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(CCCCC3)C=C2
InChI
InChI=1S/C17H26N2O2S/c1-22(20,21)19-11-9-18(10-12-19)14-15-7-8-16-5-3-2-4-6-17(16)13-15/h7-8,13H,2-6,9-12,14H2,1H3
InChIKey
SRSZRSAICCNXJU-UHFFFAOYSA-N
Compound name
1-methylsulfonyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1715 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17878 176.1
[M+Na]+ 345.16072 178.8
[M-H]- 321.16422 180.1
[M+NH4]+ 340.20532 187.7
[M+K]+ 361.13466 178.6
[M+H-H2O]+ 305.16876 167.7
[M+HCOO]- 367.16970 183.5
[M+CH3COO]- 381.18535 183.8
[M+Na-2H]- 343.14617 176.9
[M]+ 322.17095 169.8
[M]- 322.17205 169.8
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

No patent data available for this compound.