CID 5473461

2-(p-dimethylaminostyryl)-1-methylnaphtho(1,2-d)thiazolium iodide

Structural Information

Molecular Formula
C22H21N2S
SMILES
C[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)/C=C/C4=CC=C(C=C4)N(C)C
InChI
InChI=1S/C22H21N2S/c1-23(2)18-12-8-16(9-13-18)10-15-21-24(3)22-19-7-5-4-6-17(19)11-14-20(22)25-21/h4-15H,1-3H3/q+1
InChIKey
DTRUZOYPUFQFMH-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

345.14255 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.14983 184.4
[M+Na]+ 368.13177 194.5
[M-H]- 344.13527 193.9
[M+NH4]+ 363.17637 201.4
[M+K]+ 384.10571 182.1
[M+H-H2O]+ 328.13981 178.6
[M+HCOO]- 390.14075 202.8
[M+CH3COO]- 404.15640 211.7
[M+Na-2H]- 366.11722 189.0
[M]+ 345.14200 188.8
[M]- 345.14310 188.8
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