CID 92396

Tetcyclacis

Structural Information

Molecular Formula
C13H12ClN5
SMILES
C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2N=NN4C5=CC=C(C=C5)Cl)N=N3
InChI
InChI=1S/C13H12ClN5/c14-6-1-3-7(4-2-6)19-13-9-5-8(12(13)17-18-19)10-11(9)16-15-10/h1-4,8-13H,5H2/t8-,9+,10+,11-,12-,13+/m1/s1
InChIKey
DPOWHSMECVNHAT-YERPJTIDSA-N
Compound name
(1R,2R,6S,7R,8R,11S)-5-(4-chlorophenyl)-3,4,5,9,10-pentazatetracyclo[5.4.1.02,6.08,11]dodeca-3,9-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

4762
Patents

273.07812 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.085396 155.0
[M+Na]+ 296.067338 166.1
[M-H]- 272.070844 157.6
[M+NH4]+ 291.111943 168.3
[M+K]+ 312.041278 163.3
[M+H-H2O]+ 256.075380 142.3
[M+HCOO]- 318.076321 165.8
[M+CH3COO]- 332.091971 166.2
[M+Na-2H]- 294.052786 155.8
[M]+ 273.07757142 166.9
[M]- 273.07866858 166.9
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