CID 2798782

23799-56-6

Structural Information

Molecular Formula
C9H8ClNS
SMILES
C1=CC2=C(C=C1Cl)C(=CS2)CN
InChI
InChI=1S/C9H8ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2
InChIKey
VRNXLYAXYIHHHH-UHFFFAOYSA-N
Compound name
(5-chloro-1-benzothiophen-3-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

99
Patents

197.00659 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.013866 137.1
[M+Na]+ 219.995808 149.3
[M-H]- 195.999314 142.5
[M+NH4]+ 215.040413 161.1
[M+K]+ 235.969748 143.6
[M+H-H2O]+ 180.003850 133.2
[M+HCOO]- 242.004791 154.4
[M+CH3COO]- 256.020441 152.0
[M+Na-2H]- 217.981256 141.4
[M]+ 197.00604142 141.5
[M]- 197.00713858 141.5
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