CID 477037

Nsc704673

Structural Information

Molecular Formula
C14H12INO2S
SMILES
CN1[C@H](C2=CC=CC=C2S1(=O)=O)C3=CC(=CC=C3)I
InChI
InChI=1S/C14H12INO2S/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
LLXIUTXGINEDEK-AWEZNQCLSA-N
Compound name
(3S)-3-(3-iodophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

384.96335 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.97063 161.4
[M+Na]+ 407.95257 166.3
[M-H]- 383.95607 161.6
[M+NH4]+ 402.99717 177.2
[M+K]+ 423.92651 167.3
[M+H-H2O]+ 367.96061 151.8
[M+HCOO]- 429.96155 174.6
[M+CH3COO]- 443.97720 170.7
[M+Na-2H]- 405.93802 153.3
[M]+ 384.96280 162.4
[M]- 384.96390 162.4
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