CID 173990

63870-40-6

Structural Information

Molecular Formula
C13H17N2S
SMILES
CC[N+]1=C(SCC1)C=CNC2=CC=CC=C2
InChI
InChI=1S/C13H16N2S/c1-2-15-10-11-16-13(15)8-9-14-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3/p+1
InChIKey
ZZNHMAPPYVSADI-UHFFFAOYSA-O
Compound name
N-[2-(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.11125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11853 152.2
[M+Na]+ 256.10047 159.1
[M-H]- 232.10397 157.8
[M+NH4]+ 251.14507 170.6
[M+K]+ 272.07441 148.9
[M+H-H2O]+ 216.10851 147.4
[M+HCOO]- 278.10945 170.9
[M+CH3COO]- 292.12510 183.5
[M+Na-2H]- 254.08592 156.2
[M]+ 233.11070 150.6
[M]- 233.11180 150.6
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