CID 3000778

Allyl[?]thione

Structural Information

Molecular Formula
C14H16N2S
SMILES
C=CCC1CCN2C3=C(C1)C=CC=C3NC2=S
InChI
InChI=1S/C14H16N2S/c1-2-4-10-7-8-16-13-11(9-10)5-3-6-12(13)15-14(16)17/h2-3,5-6,10H,1,4,7-9H2,(H,15,17)
InChIKey
KUOPIGZZEZUYNL-UHFFFAOYSA-N
Compound name
10-prop-2-enyl-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.10342 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11070 156.3
[M+Na]+ 267.09264 165.3
[M-H]- 243.09614 159.0
[M+NH4]+ 262.13724 174.7
[M+K]+ 283.06658 162.2
[M+H-H2O]+ 227.10068 150.6
[M+HCOO]- 289.10162 169.3
[M+CH3COO]- 303.11727 167.5
[M+Na-2H]- 265.07809 158.4
[M]+ 244.10287 155.1
[M]- 244.10397 155.1
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.