CID 453586

136722-78-6

Structural Information

Molecular Formula
C17H20ClN5
SMILES
C[C@H]1CN2C3=C(CN1CC=C(C)C)C=C(C=C3N=C2NC#N)Cl
InChI
InChI=1S/C17H20ClN5/c1-11(2)4-5-22-9-13-6-14(18)7-15-16(13)23(8-12(22)3)17(21-15)20-10-19/h4,6-7,12H,5,8-9H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKey
IKVFAKQWGKMLDP-LBPRGKRZSA-N
Compound name
[(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.14072 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.14800 179.0
[M+Na]+ 352.12994 190.5
[M-H]- 328.13344 180.0
[M+NH4]+ 347.17454 192.0
[M+K]+ 368.10388 185.5
[M+H-H2O]+ 312.13798 163.4
[M+HCOO]- 374.13892 188.6
[M+CH3COO]- 388.15457 187.2
[M+Na-2H]- 350.11539 180.2
[M]+ 329.14017 175.1
[M]- 329.14127 175.1
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.