CID 3068431

83427-70-7

Structural Information

Molecular Formula
C14H14BrNOS
SMILES
C1CN(CC2=CC(=O)SC21)CC3=CC=CC=C3Br
InChI
InChI=1S/C14H14BrNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2
InChIKey
BCHVUNIQSDWWJG-UHFFFAOYSA-N
Compound name
5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

322.99796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.00524 160.4
[M+Na]+ 345.98718 172.3
[M-H]- 321.99068 169.3
[M+NH4]+ 341.03178 181.0
[M+K]+ 361.96112 160.0
[M+H-H2O]+ 305.99522 160.9
[M+HCOO]- 367.99616 173.8
[M+CH3COO]- 382.01181 174.3
[M+Na-2H]- 343.97263 162.8
[M]+ 322.99741 178.8
[M]- 322.99851 178.8
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

patents stripe