CID 19769

Brn 4137235

Structural Information

Molecular Formula
C12H13ClN2
SMILES
CC1C2=C3C(=CNC3=C(C=C2)Cl)CCN1
InChI
InChI=1S/C12H13ClN2/c1-7-9-2-3-10(13)12-11(9)8(6-15-12)4-5-14-7/h2-3,6-7,14-15H,4-5H2,1H3
InChIKey
OERWUSKCIJQIES-UHFFFAOYSA-N
Compound name
5-chloro-9-methyl-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

220.07672 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08400 147.0
[M+Na]+ 243.06594 157.5
[M-H]- 219.06944 148.3
[M+NH4]+ 238.11054 166.2
[M+K]+ 259.03988 153.6
[M+H-H2O]+ 203.07398 141.0
[M+HCOO]- 265.07492 159.6
[M+CH3COO]- 279.09057 158.8
[M+Na-2H]- 241.05139 152.6
[M]+ 220.07617 144.3
[M]- 220.07727 144.3
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.