CID 3000845

Chembl58453

Structural Information

Molecular Formula
C17H21N3OS
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)C=O)NC2=S
InChI
InChI=1S/C17H21N3OS/c1-11(2)6-7-19-9-14-13(10-21)4-5-15-16(14)20(8-12(19)3)17(22)18-15/h4-6,10,12H,7-9H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKey
APLAIMUMZMFTNC-LBPRGKRZSA-N
Compound name
(11S)-11-methyl-10-(3-methylbut-2-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

315.14053 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14781 176.1
[M+Na]+ 338.12975 185.3
[M-H]- 314.13325 177.7
[M+NH4]+ 333.17435 190.8
[M+K]+ 354.10369 182.3
[M+H-H2O]+ 298.13779 169.1
[M+HCOO]- 360.13873 186.2
[M+CH3COO]- 374.15438 185.6
[M+Na-2H]- 336.11520 174.6
[M]+ 315.13998 177.1
[M]- 315.14108 177.1
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.