CID 838136

2-(4-iodophenyl)-1,3-benzothiazole

Structural Information

Molecular Formula
C13H8INS
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)I
InChI
InChI=1S/C13H8INS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChIKey
CCIXKKKCHOKBCR-UHFFFAOYSA-N
Compound name
2-(4-iodophenyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

336.94223 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.94951 150.3
[M+Na]+ 359.93145 155.1
[M-H]- 335.93495 150.4
[M+NH4]+ 354.97605 165.9
[M+K]+ 375.90539 155.6
[M+H-H2O]+ 319.93949 140.2
[M+HCOO]- 381.94043 165.9
[M+CH3COO]- 395.95608 160.3
[M+Na-2H]- 357.91690 144.2
[M]+ 336.94168 151.2
[M]- 336.94278 151.2
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