CID 3001022

Chembl58506

Structural Information

Molecular Formula
C17H20N4S
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)C#N)NC2=S
InChI
InChI=1S/C17H20N4S/c1-11(2)6-7-20-10-14-13(8-18)4-5-15-16(14)21(9-12(20)3)17(22)19-15/h4-6,12H,7,9-10H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKey
MMACPMQCCGUQQX-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-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

312.14087 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14815 178.9
[M+Na]+ 335.13009 189.7
[M-H]- 311.13359 179.8
[M+NH4]+ 330.17469 192.1
[M+K]+ 351.10403 185.1
[M+H-H2O]+ 295.13813 165.3
[M+HCOO]- 357.13907 185.9
[M+CH3COO]- 371.15472 186.8
[M+Na-2H]- 333.11554 177.1
[M]+ 312.14032 174.2
[M]- 312.14142 174.2
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.