CID 2255545

Ac-93253 iodide

Structural Information

Molecular Formula
C23H25N2S
SMILES
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/3\C(C4=CC=CC=C4N3C)(C)C
InChI
InChI=1S/C23H25N2S/c1-5-25-19-13-8-9-14-20(19)26-22(25)16-10-15-21-23(2,3)17-11-6-7-12-18(17)24(21)4/h6-16H,5H2,1-4H3/q+1
InChIKey
NIAOXEKTWMHVEO-UHFFFAOYSA-N
Compound name
3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

68
Patents

361.17386 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18114 185.7
[M+Na]+ 384.16308 202.8
[M+NH4]+ 379.20768 197.5
[M+K]+ 400.13702 192.8
[M-H]- 360.16658 192.0
[M+Na-2H]- 382.14853 193.8
[M]+ 361.17331 191.1
[M]- 361.17441 191.1
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

patents stripe