CID 3000350

136722-77-5

Structural Information

Molecular Formula
C15H19N3S
SMILES
C[C@H]1CN2C3=C(CN1CC(=C)C)C=CC=C3NC2=S
InChI
InChI=1S/C15H19N3S/c1-10(2)7-17-9-12-5-4-6-13-14(12)18(8-11(17)3)15(19)16-13/h4-6,11H,1,7-9H2,2-3H3,(H,16,19)/t11-/m0/s1
InChIKey
NQNUYBZRXOZDAN-NSHDSACASA-N
Compound name
(11S)-11-methyl-10-(2-methylprop-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

5
References

0
Patents

273.12997 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.13725 164.4
[M+Na]+ 296.11919 173.6
[M-H]- 272.12269 166.1
[M+NH4]+ 291.16379 180.6
[M+K]+ 312.09313 170.8
[M+H-H2O]+ 256.12723 157.5
[M+HCOO]- 318.12817 174.9
[M+CH3COO]- 332.14382 174.7
[M+Na-2H]- 294.10464 164.4
[M]+ 273.12942 163.9
[M]- 273.13052 163.9
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.