CID 3006156

2,2-dimethylbut-3-enyl-methyl-thioxo-[?]carbaldehyde

Structural Information

Molecular Formula
C18H23N3OS
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC(C)(C)C=C)C=O)NC2=S
InChI
InChI=1S/C18H23N3OS/c1-5-18(3,4)11-20-9-14-13(10-22)6-7-15-16(14)21(8-12(20)2)17(23)19-15/h5-7,10,12H,1,8-9,11H2,2-4H3,(H,19,23)/t12-/m0/s1
InChIKey
OHGWAZTVVGEHKB-LBPRGKRZSA-N
Compound name
(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-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

1
References

0
Patents

329.1562 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.16348 183.1
[M+Na]+ 352.14542 192.3
[M-H]- 328.14892 184.7
[M+NH4]+ 347.19002 197.3
[M+K]+ 368.11936 189.1
[M+H-H2O]+ 312.15346 176.3
[M+HCOO]- 374.15440 192.3
[M+CH3COO]- 388.17005 210.1
[M+Na-2H]- 350.13087 182.8
[M]+ 329.15565 184.5
[M]- 329.15675 184.5
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.