CID 3062375

97874-27-6

Structural Information

Molecular Formula
C11H13NOS
SMILES
CN(C)CC1C2=CC=CC=C2C(=O)S1
InChI
InChI=1S/C11H13NOS/c1-12(2)7-10-8-5-3-4-6-9(8)11(13)14-10/h3-6,10H,7H2,1-2H3
InChIKey
IPXVZRNZHAFGFS-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]-3H-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.0718 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.07908 143.9
[M+Na]+ 230.06102 152.6
[M-H]- 206.06452 150.3
[M+NH4]+ 225.10562 167.1
[M+K]+ 246.03496 150.3
[M+H-H2O]+ 190.06906 138.5
[M+HCOO]- 252.07000 163.7
[M+CH3COO]- 266.08565 190.5
[M+Na-2H]- 228.04647 146.2
[M]+ 207.07125 147.2
[M]- 207.07235 147.2
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.