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 176.6
[M+Na]+ 347.09216 187.7
[M-H]- 323.09566 183.4
[M+NH4]+ 342.13676 190.9
[M+K]+ 363.06610 184.4
[M+H-H2O]+ 307.10020 168.8
[M+HCOO]- 369.10114 188.7
[M+CH3COO]- 383.11679 187.5
[M+Na-2H]- 345.07761 179.4
[M]+ 324.10239 176.5
[M]- 324.10349 176.5
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.