CID 511638

6-(4-iodoanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione

Structural Information

Molecular Formula
C15H11IN2O2S
SMILES
CC1=C(C(=O)C2=C(C1=O)N=C(S2)C)NC3=CC=C(C=C3)I
InChI
InChI=1S/C15H11IN2O2S/c1-7-11(18-10-5-3-9(16)4-6-10)14(20)15-12(13(7)19)17-8(2)21-15/h3-6,18H,1-2H3
InChIKey
VPBGLLWTTOEYIL-UHFFFAOYSA-N
Compound name
6-(4-iodoanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.9586 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.96588 172.0
[M+Na]+ 432.94782 176.1
[M-H]- 408.95132 172.2
[M+NH4]+ 427.99242 184.8
[M+K]+ 448.92176 176.5
[M+H-H2O]+ 392.95586 161.7
[M+HCOO]- 454.95680 185.4
[M+CH3COO]- 468.97245 180.2
[M+Na-2H]- 430.93327 161.3
[M]+ 409.95805 172.9
[M]- 409.95915 172.9
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.