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 151.3
[M+Na]+ 257.08160 162.5
[M-H]- 233.08510 154.0
[M+NH4]+ 252.12620 170.8
[M+K]+ 273.05554 159.3
[M+H-H2O]+ 217.08964 145.1
[M+HCOO]- 279.09058 164.9
[M+CH3COO]- 293.10623 163.5
[M+Na-2H]- 255.06705 156.0
[M]+ 234.09183 150.9
[M]- 234.09293 150.9
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.