CID 3008312

2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole

Structural Information

Molecular Formula
C14H10BrNO2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)CC3=CC=C(C=C3)Br
InChI
InChI=1S/C14H10BrNO2S2/c15-11-7-5-10(6-8-11)9-20(17,18)14-16-12-3-1-2-4-13(12)19-14/h1-8H,9H2
InChIKey
XHKGKDLPAVBQKB-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfonyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.93362 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.94090 159.7
[M+Na]+ 389.92284 175.6
[M-H]- 365.92634 169.8
[M+NH4]+ 384.96744 179.2
[M+K]+ 405.89678 162.1
[M+H-H2O]+ 349.93088 161.2
[M+HCOO]- 411.93182 172.6
[M+CH3COO]- 425.94747 174.8
[M+Na-2H]- 387.90829 166.4
[M]+ 366.93307 183.9
[M]- 366.93417 183.9
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

No patent data available for this compound.