CID 25247411

1172881-86-5

Structural Information

Molecular Formula
C9H13NS
SMILES
C1CCC2=C(C1)C=C(S2)CN
InChI
InChI=1S/C9H13NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h5H,1-4,6,10H2
InChIKey
ZPGXZQGGSZNSOI-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

167.07687 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.08415 133.4
[M+Na]+ 190.06609 140.9
[M-H]- 166.06959 137.3
[M+NH4]+ 185.11069 157.1
[M+K]+ 206.04003 137.6
[M+H-H2O]+ 150.07413 128.5
[M+HCOO]- 212.07507 151.0
[M+CH3COO]- 226.09072 146.7
[M+Na-2H]- 188.05154 136.1
[M]+ 167.07632 131.3
[M]- 167.07742 131.3
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

patents stripe