CID 2454977

796067-53-3

Structural Information

Molecular Formula
C16H17NOS
SMILES
CC1=CC(=CC=C1)C(=O)C2=C(SC3=C2CCCC3)N
InChI
InChI=1S/C16H17NOS/c1-10-5-4-6-11(9-10)15(18)14-12-7-2-3-8-13(12)19-16(14)17/h4-6,9H,2-3,7-8,17H2,1H3
InChIKey
ZPRLDCBLJUFUMQ-UHFFFAOYSA-N
Compound name
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

16
Patents

271.1031 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11038 161.6
[M+Na]+ 294.09232 169.0
[M-H]- 270.09582 168.8
[M+NH4]+ 289.13692 181.0
[M+K]+ 310.06626 163.9
[M+H-H2O]+ 254.10036 155.5
[M+HCOO]- 316.10130 177.9
[M+CH3COO]- 330.11695 173.4
[M+Na-2H]- 292.07777 161.0
[M]+ 271.10255 160.5
[M]- 271.10365 160.5
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