CID 3000781

R86154

Structural Information

Molecular Formula
C15H18ClN3S
SMILES
C[C@H]1CN(CC2=C3N1C(=S)NC3=CC(=C2)Cl)CC(=C)C
InChI
InChI=1S/C15H18ClN3S/c1-9(2)6-18-7-10(3)19-14-11(8-18)4-12(16)5-13(14)17-15(19)20/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)/t10-/m0/s1
InChIKey
IHQQZXISEYPLLJ-JTQLQIEISA-N
Compound name
(12S)-6-chloro-12-methyl-10-(2-methylprop-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

3
References

3
Patents

307.091 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09828 170.0
[M+Na]+ 330.08022 181.2
[M-H]- 306.08372 171.7
[M+NH4]+ 325.12482 186.1
[M+K]+ 346.05416 177.4
[M+H-H2O]+ 290.08826 163.2
[M+HCOO]- 352.08920 176.2
[M+CH3COO]- 366.10485 180.3
[M+Na-2H]- 328.06567 169.1
[M]+ 307.09045 171.5
[M]- 307.09155 171.5
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.