CID 3001353

Tibo, 9cl-5-ipr 6-dma thione deriv.

Structural Information

Molecular Formula
C18H24ClN3S
SMILES
CC(C)[C@H]1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=S)Cl
InChI
InChI=1S/C18H24ClN3S/c1-11(2)5-6-21-9-13-7-14(19)8-15-17(13)22(18(23)20-15)10-16(21)12(3)4/h5,7-8,12,16H,6,9-10H2,1-4H3,(H,20,23)/t16-/m1/s1
InChIKey
SUEMHKHYAQQSNY-MRXNPFEDSA-N
Compound name
(11S)-6-chloro-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

349.13794 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14522 181.8
[M+Na]+ 372.12716 191.5
[M-H]- 348.13066 183.1
[M+NH4]+ 367.17176 196.3
[M+K]+ 388.10110 187.6
[M+H-H2O]+ 332.13520 174.7
[M+HCOO]- 394.13614 186.1
[M+CH3COO]- 408.15179 190.8
[M+Na-2H]- 370.11261 178.7
[M]+ 349.13739 183.6
[M]- 349.13849 183.6
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.