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]+ 208.079076 143.9
[M+Na]+ 230.061018 152.6
[M-H]- 206.064524 150.3
[M+NH4]+ 225.105623 167.1
[M+K]+ 246.034958 150.3
[M+H-H2O]+ 190.069060 138.5
[M+HCOO]- 252.070001 163.7
[M+CH3COO]- 266.085651 190.5
[M+Na-2H]- 228.046466 146.2
[M]+ 207.07125142 147.2
[M]- 207.07234858 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.