CID 2776381

3-thiophenemethylamine

Structural Information

Molecular Formula
C5H7NS
SMILES
C1=CSC=C1CN
InChI
InChI=1S/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2
InChIKey
DUDAKCCDHRNMDJ-UHFFFAOYSA-N
Compound name
thiophen-3-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1029
Patents

113.02992 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.037196 119.2
[M+Na]+ 136.019138 127.9
[M-H]- 112.022644 123.0
[M+NH4]+ 131.063743 143.8
[M+K]+ 151.993078 126.0
[M+H-H2O]+ 96.027180 114.2
[M+HCOO]- 158.028121 140.8
[M+CH3COO]- 172.043771 167.4
[M+Na-2H]- 134.004586 123.0
[M]+ 113.02937142 118.9
[M]- 113.03046858 118.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe