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

literature stripe

Patent stripe

patents stripe