CID 380532

3,4-dihydro-1h-isoquinolin-2-yl(thiophen-2-yl)methanone

Structural Information

Molecular Formula
C14H13NOS
SMILES
C1CN(CC2=CC=CC=C21)C(=O)C3=CC=CS3
InChI
InChI=1S/C14H13NOS/c16-14(13-6-3-9-17-13)15-8-7-11-4-1-2-5-12(11)10-15/h1-6,9H,7-8,10H2
InChIKey
LDPPWKSSXULXNJ-UHFFFAOYSA-N
Compound name
3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

8
Patents

243.0718 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07908 153.5
[M+Na]+ 266.06102 161.2
[M-H]- 242.06452 159.7
[M+NH4]+ 261.10562 172.9
[M+K]+ 282.03496 156.9
[M+H-H2O]+ 226.06906 146.7
[M+HCOO]- 288.07000 169.0
[M+CH3COO]- 302.08565 165.7
[M+Na-2H]- 264.04647 155.3
[M]+ 243.07125 152.9
[M]- 243.07235 152.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe