CID 18324

3083-83-8

Structural Information

Molecular Formula
C12H11ClN2
SMILES
CC1=NCCC2=CNC3=C(C=CC1=C23)Cl
InChI
InChI=1S/C12H11ClN2/c1-7-9-2-3-10(13)12-11(9)8(6-15-12)4-5-14-7/h2-3,6,15H,4-5H2,1H3
InChIKey
DZWZBFHLTLMXOC-UHFFFAOYSA-N
Compound name
5-chloro-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.06108 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06836 145.2
[M+Na]+ 241.05030 157.1
[M-H]- 217.05380 148.2
[M+NH4]+ 236.09490 165.3
[M+K]+ 257.02424 153.9
[M+H-H2O]+ 201.05834 139.1
[M+HCOO]- 263.05928 160.6
[M+CH3COO]- 277.07493 158.2
[M+Na-2H]- 239.03575 152.2
[M]+ 218.06053 145.6
[M]- 218.06163 145.6
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.