CID 75496155

1797215-10-1

Structural Information

Molecular Formula
C9H9NO2S
SMILES
C1=CC=C2C(=C1)C(=CS2(=O)=O)CN
InChI
InChI=1S/C9H9NO2S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-4,6H,5,10H2
InChIKey
KFZNHCWCOTWDBJ-UHFFFAOYSA-N
Compound name
(1,1-dioxo-1-benzothiophen-3-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.0354 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04268 136.3
[M+Na]+ 218.02462 147.8
[M-H]- 194.02812 141.6
[M+NH4]+ 213.06922 161.1
[M+K]+ 233.99856 143.9
[M+H-H2O]+ 178.03266 132.0
[M+HCOO]- 240.03360 157.5
[M+CH3COO]- 254.04925 181.0
[M+Na-2H]- 216.01007 141.8
[M]+ 195.03485 139.2
[M]- 195.03595 139.2
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.