CID 3071425

88013-29-0

Structural Information

Molecular Formula
C19H23BrN2OS
SMILES
CN1CC(C2=C(C1)SC(=C2)CN3CCOCC3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C19H23BrN2OS/c1-21-12-18(14-2-4-15(20)5-3-14)17-10-16(24-19(17)13-21)11-22-6-8-23-9-7-22/h2-5,10,18H,6-9,11-13H2,1H3
InChIKey
DGUXFUPJDVOMCW-UHFFFAOYSA-N
Compound name
4-[[4-(4-bromophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

406.07144 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07872 183.8
[M+Na]+ 429.06066 193.4
[M-H]- 405.06416 194.0
[M+NH4]+ 424.10526 198.3
[M+K]+ 445.03460 182.0
[M+H-H2O]+ 389.06870 182.8
[M+HCOO]- 451.06964 192.2
[M+CH3COO]- 465.08529 195.0
[M+Na-2H]- 427.04611 183.5
[M]+ 406.07089 200.6
[M]- 406.07199 200.6
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