CID 30517

4h-cycloheptathiazolium, 2-(p-(dimethylamino)phenyl)-5,6,7,8-tetrahydro-3-methyl-, iodide

Structural Information

Molecular Formula
C17H23N2S
SMILES
C[N+]1=C(SC2=C1CCCCC2)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C17H23N2S/c1-18(2)14-11-9-13(10-12-14)17-19(3)15-7-5-4-6-8-16(15)20-17/h9-12H,4-8H2,1-3H3/q+1
InChIKey
JFCAVJXMECYOFU-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1582 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.16548 169.7
[M+Na]+ 310.14742 174.8
[M-H]- 286.15092 178.4
[M+NH4]+ 305.19202 186.6
[M+K]+ 326.12136 169.8
[M+H-H2O]+ 270.15546 165.2
[M+HCOO]- 332.15640 185.0
[M+CH3COO]- 346.17205 201.2
[M+Na-2H]- 308.13287 171.0
[M]+ 287.15765 166.5
[M]- 287.15875 166.5
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

No patent data available for this compound.