CID 3001596

Nsc666386

Structural Information

Molecular Formula
C16H21N3S
SMILES
CC1CN(C2=CC=CC3=C2N(C1)C(=S)N3)CC=C(C)C
InChI
InChI=1S/C16H21N3S/c1-11(2)7-8-18-9-12(3)10-19-15-13(17-16(19)20)5-4-6-14(15)18/h4-7,12H,8-10H2,1-3H3,(H,17,20)
InChIKey
JFPOOBTUBWWYCU-UHFFFAOYSA-N
Compound name
11-methyl-9-(3-methylbut-2-enyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.14563 Da
Monoisotopic Mass

3.5
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.