CID 477040

Schembl7640692

Structural Information

Molecular Formula
C14H12BrNO2S
SMILES
CN1[C@H](C2=CC=CC=C2S1(=O)=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C14H12BrNO2S/c1-16-14(10-5-4-6-11(15)9-10)12-7-2-3-8-13(12)19(16,17)18/h2-9,14H,1H3/t14-/m0/s1
InChIKey
WFHWDSMLQMERLJ-AWEZNQCLSA-N
Compound name
(3S)-3-(3-bromophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

336.9772 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.98448 157.6
[M+Na]+ 359.96642 173.0
[M-H]- 335.96992 167.9
[M+NH4]+ 355.01102 179.9
[M+K]+ 375.94036 160.6
[M+H-H2O]+ 319.97446 158.7
[M+HCOO]- 381.97540 174.0
[M+CH3COO]- 395.99105 173.2
[M+Na-2H]- 357.95187 162.9
[M]+ 336.97665 180.2
[M]- 336.97775 180.2
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