CID 20584

1h-azepino(5,4,3-cd)indole, 3,4-dihydro-9-chloro-1,6-dimethyl-, hydrochloride

Structural Information

Molecular Formula
C13H13ClN2
SMILES
CC1=NCCC2=CN(C3=C(C=CC1=C23)Cl)C
InChI
InChI=1S/C13H13ClN2/c1-8-10-3-4-11(14)13-12(10)9(5-6-15-8)7-16(13)2/h3-4,7H,5-6H2,1-2H3
InChIKey
LMCZKCRUAGTJNT-UHFFFAOYSA-N
Compound name
5-chloro-3,9-dimethyl-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

232.07672 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.083996 149.4
[M+Na]+ 255.065938 162.1
[M-H]- 231.069444 153.8
[M+NH4]+ 250.110543 169.8
[M+K]+ 271.039878 159.5
[M+H-H2O]+ 215.073980 143.1
[M+HCOO]- 277.074921 165.8
[M+CH3COO]- 291.090571 162.9
[M+Na-2H]- 253.051386 155.5
[M]+ 232.07617142 152.2
[M]- 232.07726858 152.2
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.