CID 9816554

6-bromo-4,4-dimethylthiochroman

Structural Information

Molecular Formula
C11H13BrS
SMILES
CC1(CCSC2=C1C=C(C=C2)Br)C
InChI
InChI=1S/C11H13BrS/c1-11(2)5-6-13-10-4-3-8(12)7-9(10)11/h3-4,7H,5-6H2,1-2H3
InChIKey
FLNJCJQFSGXLIR-UHFFFAOYSA-N
Compound name
6-bromo-4,4-dimethyl-2,3-dihydrothiochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

255.99213 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.99941 138.9
[M+Na]+ 278.98135 151.2
[M-H]- 254.98485 146.4
[M+NH4]+ 274.02595 163.6
[M+K]+ 294.95529 139.6
[M+H-H2O]+ 238.98939 140.7
[M+HCOO]- 300.99033 152.9
[M+CH3COO]- 315.00598 154.3
[M+Na-2H]- 276.96680 146.1
[M]+ 255.99158 157.9
[M]- 255.99268 157.9
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