CID 3046879

2-chloro-7-methylamino-6,7-dihydro(5h)benzocycloheptene hydrochloride

Structural Information

Molecular Formula
C12H14ClN
SMILES
CNC1CCC2=C(C=C1)C=C(C=C2)Cl
InChI
InChI=1S/C12H14ClN/c1-14-12-6-3-9-2-5-11(13)8-10(9)4-7-12/h2,4-5,7-8,12,14H,3,6H2,1H3
InChIKey
GAEIFXOKBZCGRL-UHFFFAOYSA-N
Compound name
3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

207.08148 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.08876 141.3
[M+Na]+ 230.07070 148.9
[M-H]- 206.07420 146.7
[M+NH4]+ 225.11530 161.2
[M+K]+ 246.04464 148.4
[M+H-H2O]+ 190.07874 136.9
[M+HCOO]- 252.07968 159.5
[M+CH3COO]- 266.09533 154.1
[M+Na-2H]- 228.05615 148.3
[M]+ 207.08093 138.7
[M]- 207.08203 138.7
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

patents stripe