CID 2760969

849021-07-4

Structural Information

Molecular Formula
C13H12ClNO
SMILES
C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3)CCl
InChI
InChI=1S/C13H12ClNO/c14-8-11-7-10-4-1-3-9-5-2-6-15(12(9)10)13(11)16/h1,3-4,7H,2,5-6,8H2
InChIKey
XCPNBFVIMZKMHY-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

233.06075 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.06803 148.0
[M+Na]+ 256.04997 158.2
[M-H]- 232.05347 151.2
[M+NH4]+ 251.09457 168.1
[M+K]+ 272.02391 152.4
[M+H-H2O]+ 216.05801 141.4
[M+HCOO]- 278.05895 162.5
[M+CH3COO]- 292.07460 160.7
[M+Na-2H]- 254.03542 156.0
[M]+ 233.06020 150.2
[M]- 233.06130 150.2
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

patents stripe