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]+ 208.11545 148.5
[M+Na]+ 230.09739 151.2
[M-H]- 206.10089 152.4
[M+NH4]+ 225.14199 165.8
[M+K]+ 246.07133 150.5
[M+H-H2O]+ 190.10543 141.6
[M+HCOO]- 252.10637 161.7
[M+CH3COO]- 266.12202 158.4
[M+Na-2H]- 228.08284 147.5
[M]+ 207.10762 140.4
[M]- 207.10872 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.