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]+ 196.042676 136.3
[M+Na]+ 218.024618 147.8
[M-H]- 194.028124 141.6
[M+NH4]+ 213.069223 161.1
[M+K]+ 233.998558 143.9
[M+H-H2O]+ 178.032660 132.0
[M+HCOO]- 240.033601 157.5
[M+CH3COO]- 254.049251 181.0
[M+Na-2H]- 216.010066 141.8
[M]+ 195.03485142 139.2
[M]- 195.03594858 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.