CID 29589

Benzothiazolium, 2-(p-(dimethylamino)phenyl)-4,5,6,7-tetrahydro-3-methyl-, iodide

Structural Information

Molecular Formula
C16H21N2S
SMILES
C[N+]1=C(SC2=C1CCCC2)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C16H21N2S/c1-17(2)13-10-8-12(9-11-13)16-18(3)14-6-4-5-7-15(14)19-16/h8-11H,4-7H2,1-3H3/q+1
InChIKey
WROUHYMSVMPUNO-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

273.14255 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14983 162.8
[M+Na]+ 296.13177 170.1
[M-H]- 272.13527 170.7
[M+NH4]+ 291.17637 181.5
[M+K]+ 312.10571 160.8
[M+H-H2O]+ 256.13981 157.9
[M+HCOO]- 318.14075 179.1
[M+CH3COO]- 332.15640 197.5
[M+Na-2H]- 294.11722 165.5
[M]+ 273.14200 162.6
[M]- 273.14310 162.6
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