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 166.3
[M+Na]+ 310.14742 178.6
[M+NH4]+ 305.19202 176.5
[M+K]+ 326.12136 172.6
[M-H]- 286.15092 173.0
[M+Na-2H]- 308.13287 173.5
[M]+ 287.15765 170.9
[M]- 287.15875 170.9
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

No patent data available for this compound.