CID 3000351

R80806

Structural Information

Molecular Formula
C14H19N3S
SMILES
CCCN1CC2=C3C(=CC=C2)NC(=S)N3CC1C
InChI
InChI=1S/C14H19N3S/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,18)
InChIKey
MCPJZHMZVKLMDI-UHFFFAOYSA-N
Compound name
11-methyl-10-propyl-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

8
References

6
Patents

261.12997 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.13725 161.1
[M+Na]+ 284.11919 170.8
[M-H]- 260.12269 162.8
[M+NH4]+ 279.16379 178.0
[M+K]+ 300.09313 168.2
[M+H-H2O]+ 244.12723 154.2
[M+HCOO]- 306.12817 172.7
[M+CH3COO]- 320.14382 171.8
[M+Na-2H]- 282.10464 162.4
[M]+ 261.12942 161.4
[M]- 261.13052 161.4
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

patents stripe