CID 19769

9-chloro-6-methyl-3,4,5,6-tetrahydro-1h-azepino(5,4,3-cd)indole

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]+ 221.083996 147.0
[M+Na]+ 243.065938 157.5
[M-H]- 219.069444 148.3
[M+NH4]+ 238.110543 166.2
[M+K]+ 259.039878 153.6
[M+H-H2O]+ 203.073980 141.0
[M+HCOO]- 265.074921 159.6
[M+CH3COO]- 279.090571 158.8
[M+Na-2H]- 241.051386 152.6
[M]+ 220.07617142 144.3
[M]- 220.07726858 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.