CID 75480544

2-[2-(thiophen-2-yl)ethenyl]azepane

Structural Information

Molecular Formula
C12H17NS
SMILES
C1CCC(NCC1)/C=C/C2=CC=CS2
InChI
InChI=1S/C12H17NS/c1-2-5-11(13-9-3-1)7-8-12-6-4-10-14-12/h4,6-8,10-11,13H,1-3,5,9H2/b8-7+
InChIKey
XTLXNAKRNJSIHK-BQYQJAHWSA-N
Compound name
2-[(E)-2-thiophen-2-ylethenyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.10817 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.115446 148.5
[M+Na]+ 230.097388 151.2
[M-H]- 206.100894 152.4
[M+NH4]+ 225.141993 165.8
[M+K]+ 246.071328 150.5
[M+H-H2O]+ 190.105430 141.6
[M+HCOO]- 252.106371 161.7
[M+CH3COO]- 266.122021 158.4
[M+Na-2H]- 228.082836 147.5
[M]+ 207.10762142 140.5
[M]- 207.10871858 140.5
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.