CID 5155423

2-[4-(iodoacetamido)phenyl]-6-methylbenzothiazole

Structural Information

Molecular Formula
C16H13IN2OS
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CI
InChI
InChI=1S/C16H13IN2OS/c1-10-2-7-13-14(8-10)21-16(19-13)11-3-5-12(6-4-11)18-15(20)9-17/h2-8H,9H2,1H3,(H,18,20)
InChIKey
PKLHKGNTARKGAK-UHFFFAOYSA-N
Compound name
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

407.97934 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.98662 174.6
[M+Na]+ 430.96856 177.6
[M-H]- 406.97206 174.4
[M+NH4]+ 426.01316 187.0
[M+K]+ 446.94250 177.7
[M+H-H2O]+ 390.97660 163.5
[M+HCOO]- 452.97754 189.2
[M+CH3COO]- 466.99319 182.4
[M+Na-2H]- 428.95401 165.7
[M]+ 407.97879 175.9
[M]- 407.97989 175.9
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