CID 3079091

Brn 4542358

Structural Information

Molecular Formula
C19H17ClN2O
SMILES
CC1=CC2=C(C=C1C)OCCC3=C2NN=C3C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H17ClN2O/c1-11-9-16-17(10-12(11)2)23-8-7-15-18(21-22-19(15)16)13-3-5-14(20)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKey
ITWZJIFKYBXKFL-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.10294 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11022 177.4
[M+Na]+ 347.09216 192.3
[M+NH4]+ 342.13676 185.9
[M+K]+ 363.06610 186.3
[M-H]- 323.09566 182.8
[M+Na-2H]- 345.07761 183.3
[M]+ 324.10239 181.7
[M]- 324.10349 181.7
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

No patent data available for this compound.