CID 19771

Brn 4139554

Structural Information

Molecular Formula
C13H15ClN2
SMILES
CC1C2=C3C(=CNC3=C(C=C2)Cl)CCN1C
InChI
InChI=1S/C13H15ClN2/c1-8-10-3-4-11(14)13-12(10)9(7-15-13)5-6-16(8)2/h3-4,7-8,15H,5-6H2,1-2H3
InChIKey
IBPYLFAPXTXGJI-UHFFFAOYSA-N
Compound name
5-chloro-9,10-dimethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.09238 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09966 145.8
[M+Na]+ 257.08160 158.9
[M+NH4]+ 252.12620 154.8
[M+K]+ 273.05554 154.1
[M-H]- 233.08510 147.5
[M+Na-2H]- 255.06705 150.8
[M]+ 234.09183 148.5
[M]- 234.09293 148.5
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.