CID 3001352

Chembl351520

Structural Information

Molecular Formula
C18H25N3S
SMILES
CC(C)[C@H]1CN2C3=C(CN1CC=C(C)C)C=CC=C3NC2=S
InChI
InChI=1S/C18H25N3S/c1-12(2)8-9-20-10-14-6-5-7-15-17(14)21(18(22)19-15)11-16(20)13(3)4/h5-8,13,16H,9-11H2,1-4H3,(H,19,22)/t16-/m1/s1
InChIKey
LDERYLDIRLTLQS-MRXNPFEDSA-N
Compound name
(11S)-10-(3-methylbut-2-enyl)-11-propan-2-yl-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

315.1769 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.18418 176.6
[M+Na]+ 338.16612 184.2
[M-H]- 314.16962 177.9
[M+NH4]+ 333.21072 191.2
[M+K]+ 354.14006 181.4
[M+H-H2O]+ 298.17416 169.4
[M+HCOO]- 360.17510 185.2
[M+CH3COO]- 374.19075 185.6
[M+Na-2H]- 336.15157 174.3
[M]+ 315.17635 176.4
[M]- 315.17745 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.