CID 3001355

Chembl65881

Structural Information

Molecular Formula
C16H21N3S
SMILES
CC1C2=C3C(=CC=C2)NC(=S)N3CCN1CC=C(C)C
InChI
InChI=1S/C16H21N3S/c1-11(2)7-8-18-9-10-19-15-13(12(18)3)5-4-6-14(15)17-16(19)20/h4-7,12H,8-10H2,1-3H3,(H,17,20)
InChIKey
JOJGWEOPDIEOCI-UHFFFAOYSA-N
Compound name
9-methyl-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

4
References

1
Patents

287.14563 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15291 168.9
[M+Na]+ 310.13485 177.7
[M-H]- 286.13835 170.4
[M+NH4]+ 305.17945 184.6
[M+K]+ 326.10879 174.7
[M+H-H2O]+ 270.14289 161.9
[M+HCOO]- 332.14383 179.1
[M+CH3COO]- 346.15948 178.8
[M+Na-2H]- 308.12030 168.4
[M]+ 287.14508 168.6
[M]- 287.14618 168.6
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