CID 16461932

889939-37-1

Structural Information

Molecular Formula
C12H20N2S
SMILES
C1CCCN(CC1)C(CN)C2=CC=CS2
InChI
InChI=1S/C12H20N2S/c13-10-11(12-6-5-9-15-12)14-7-3-1-2-4-8-14/h5-6,9,11H,1-4,7-8,10,13H2
InChIKey
HFJGSTGLKXVXAC-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-2-thiophen-2-ylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.13472 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.141996 152.0
[M+Na]+ 247.123938 153.7
[M-H]- 223.127444 156.7
[M+NH4]+ 242.168543 168.7
[M+K]+ 263.097878 154.7
[M+H-H2O]+ 207.131980 144.2
[M+HCOO]- 269.132921 165.8
[M+CH3COO]- 283.148571 161.7
[M+Na-2H]- 245.109386 150.2
[M]+ 224.13417142 144.3
[M]- 224.13526858 144.3
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

No patent data available for this compound.