CID 3001360

Chembl1097950

Structural Information

Molecular Formula
C16H21N3S
SMILES
C[C@@H]1[C@H](N2C3=C(CN1CC4CC4)C=CC=C3NC2=S)C
InChI
InChI=1S/C16H21N3S/c1-10-11(2)19-15-13(9-18(10)8-12-6-7-12)4-3-5-14(15)17-16(19)20/h3-5,10-12H,6-9H2,1-2H3,(H,17,20)/t10-,11-/m1/s1
InChIKey
QKENLRCEOGQNQI-GHMZBOCLSA-N
Compound name
(11R,12R)-10-(cyclopropylmethyl)-11,12-dimethyl-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

2
References

0
Patents

287.14563 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15291 167.3
[M+Na]+ 310.13485 178.0
[M-H]- 286.13835 172.0
[M+NH4]+ 305.17945 178.5
[M+K]+ 326.10879 173.7
[M+H-H2O]+ 270.14289 159.9
[M+HCOO]- 332.14383 178.6
[M+CH3COO]- 346.15948 177.2
[M+Na-2H]- 308.12030 167.1
[M]+ 287.14508 169.2
[M]- 287.14618 169.2
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

No patent data available for this compound.