CID 43539452

6-bromo-n-methyl-3,4-dihydro-2h-1-benzothiopyran-4-amine

Structural Information

Molecular Formula
C10H12BrNS
SMILES
CNC1CCSC2=C1C=C(C=C2)Br
InChI
InChI=1S/C10H12BrNS/c1-12-9-4-5-13-10-3-2-7(11)6-8(9)10/h2-3,6,9,12H,4-5H2,1H3
InChIKey
ADMWZOCUPSQHDJ-UHFFFAOYSA-N
Compound name
6-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

256.98737 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.99465 139.2
[M+Na]+ 279.97659 150.2
[M-H]- 255.98009 146.2
[M+NH4]+ 275.02119 161.5
[M+K]+ 295.95053 137.9
[M+H-H2O]+ 239.98463 139.7
[M+HCOO]- 301.98557 154.3
[M+CH3COO]- 316.00122 153.9
[M+Na-2H]- 277.96204 146.0
[M]+ 256.98682 156.6
[M]- 256.98792 156.6
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