CID 457222

[2-(4-dimethylaminophenyl)benzothiophen-3-yl]methanol

Structural Information

Molecular Formula
C17H17NOS
SMILES
CN(C)C1=CC=C(C=C1)C2=C(C3=CC=CC=C3S2)CO
InChI
InChI=1S/C17H17NOS/c1-18(2)13-9-7-12(8-10-13)17-15(11-19)14-5-3-4-6-16(14)20-17/h3-10,19H,11H2,1-2H3
InChIKey
PBDMJFJWPCGBMP-UHFFFAOYSA-N
Compound name
[2-[4-(dimethylamino)phenyl]-1-benzothiophen-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1031 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11038 163.9
[M+Na]+ 306.09232 173.7
[M-H]- 282.09582 172.7
[M+NH4]+ 301.13692 183.5
[M+K]+ 322.06626 168.7
[M+H-H2O]+ 266.10036 157.4
[M+HCOO]- 328.10130 184.6
[M+CH3COO]- 342.11695 177.1
[M+Na-2H]- 304.07777 166.4
[M]+ 283.10255 169.0
[M]- 283.10365 169.0
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.