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]+ 219.068356 145.2
[M+Na]+ 241.050298 157.1
[M-H]- 217.053804 148.2
[M+NH4]+ 236.094903 165.3
[M+K]+ 257.024238 153.9
[M+H-H2O]+ 201.058340 139.1
[M+HCOO]- 263.059281 160.6
[M+CH3COO]- 277.074931 158.2
[M+Na-2H]- 239.035746 152.2
[M]+ 218.06053142 145.6
[M]- 218.06162858 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.