CID 3010459

131662-41-4

Structural Information

Molecular Formula
C14H17N3S
SMILES
CC1CN2C3=C(CN1CC=C)C=CC=C3NC2=S
InChI
InChI=1S/C14H17N3S/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h3-6,10H,1,7-9H2,2H3,(H,15,18)
InChIKey
SLYGUKSYBMYYJX-UHFFFAOYSA-N
Compound name
11-methyl-10-prop-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

1
References

0
Patents

259.11432 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12160 160.7
[M+Na]+ 282.10354 170.7
[M-H]- 258.10704 162.4
[M+NH4]+ 277.14814 177.5
[M+K]+ 298.07748 167.5
[M+H-H2O]+ 242.11158 153.8
[M+HCOO]- 304.11252 172.5
[M+CH3COO]- 318.12817 171.5
[M+Na-2H]- 280.08899 162.0
[M]+ 259.11377 160.4
[M]- 259.11487 160.4
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.