CID 3001351

162929-97-7

Structural Information

Molecular Formula
C15H18ClN3S
SMILES
CC(=CCN1CCN2C3=C(C1)C=C(C=C3NC2=S)Cl)C
InChI
InChI=1S/C15H18ClN3S/c1-10(2)3-4-18-5-6-19-14-11(9-18)7-12(16)8-13(14)17-15(19)20/h3,7-8H,4-6,9H2,1-2H3,(H,17,20)
InChIKey
WWDDVHKGODLBDC-UHFFFAOYSA-N
Compound name
6-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

307.091 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09828 170.1
[M+Na]+ 330.08022 180.6
[M-H]- 306.08372 171.4
[M+NH4]+ 325.12482 186.0
[M+K]+ 346.05416 176.7
[M+H-H2O]+ 290.08826 163.0
[M+HCOO]- 352.08920 176.4
[M+CH3COO]- 366.10485 180.1
[M+Na-2H]- 328.06567 169.8
[M]+ 307.09045 171.1
[M]- 307.09155 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe