CID 3000349

131645-65-3

Structural Information

Molecular Formula
C15H19N3S
SMILES
C[C@H]1CN2C3=C(CN1CC4CC4)C=CC=C3NC2=S
InChI
InChI=1S/C15H19N3S/c1-10-7-18-14-12(9-17(10)8-11-5-6-11)3-2-4-13(14)16-15(18)19/h2-4,10-11H,5-9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKey
AKFJHUREZCFDBB-JTQLQIEISA-N
Compound name
(11S)-10-(cyclopropylmethyl)-11-methyl-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

6
References

4
Patents

273.12997 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.13725 163.0
[M+Na]+ 296.11919 173.4
[M-H]- 272.12269 167.5
[M+NH4]+ 291.16379 174.5
[M+K]+ 312.09313 169.3
[M+H-H2O]+ 256.12723 155.5
[M+HCOO]- 318.12817 174.7
[M+CH3COO]- 332.14382 173.1
[M+Na-2H]- 294.10464 163.9
[M]+ 273.12942 164.2
[M]- 273.13052 164.2
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

patents stripe