CID 3006155

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

Structural Information

Molecular Formula
C18H22N4S
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC(C)(C)C=C)C#N)NC2=S
InChI
InChI=1S/C18H22N4S/c1-5-18(3,4)11-21-10-14-13(8-19)6-7-15-16(14)22(9-12(21)2)17(23)20-15/h5-7,12H,1,9-11H2,2-4H3,(H,20,23)/t12-/m0/s1
InChIKey
VRCJREHSFQOYPQ-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-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.15652 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.16380 187.3
[M+Na]+ 349.14574 198.0
[M-H]- 325.14924 188.2
[M+NH4]+ 344.19034 200.0
[M+K]+ 365.11968 193.5
[M+H-H2O]+ 309.15378 173.8
[M+HCOO]- 371.15472 193.5
[M+CH3COO]- 385.17037 194.8
[M+Na-2H]- 347.13119 186.3
[M]+ 326.15597 182.8
[M]- 326.15707 182.8
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.