CID 3079084

Brn 4523013

Structural Information

Molecular Formula
C18H15ClN2O
SMILES
CC1=CC2=C(C=C1)OCCC3=C2NN=C3C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H15ClN2O/c1-11-2-7-16-15(10-11)18-14(8-9-22-16)17(20-21-18)12-3-5-13(19)6-4-12/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKey
ZGVKNLFQRXPKEC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.08728 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09456 172.8
[M+Na]+ 333.07650 187.6
[M+NH4]+ 328.12110 181.5
[M+K]+ 349.05044 181.6
[M-H]- 309.08000 178.1
[M+Na-2H]- 331.06195 179.2
[M]+ 310.08673 177.0
[M]- 310.08783 177.0
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.