CID 3000236

126320-77-2

Structural Information

Molecular Formula
C16H21N3S
SMILES
C[C@H]1CN2C3=C(CN1CC=C(C)C)C=CC=C3NC2=S
InChI
InChI=1S/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKey
WTTIBCHOELPGFK-LBPRGKRZSA-N
Compound name
(11S)-11-methyl-10-(3-methylbut-2-enyl)-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

64
References

2290
Patents

287.14563 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.152906 168.9
[M+Na]+ 310.134848 177.7
[M-H]- 286.138354 170.4
[M+NH4]+ 305.179453 184.6
[M+K]+ 326.108788 174.7
[M+H-H2O]+ 270.142890 161.9
[M+HCOO]- 332.143831 179.1
[M+CH3COO]- 346.159481 178.8
[M+Na-2H]- 308.120296 168.4
[M]+ 287.14508142 168.6
[M]- 287.14617858 168.6
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

patents stripe