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

1
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

patents stripe