CID 3079093

124392-83-2

Structural Information

Molecular Formula
C19H18N2O
SMILES
CC1=CC2=C(C=C1C)OCCC3=C2NN=C3C4=CC=CC=C4
InChI
InChI=1S/C19H18N2O/c1-12-10-16-17(11-13(12)2)22-9-8-15-18(20-21-19(15)16)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
InChIKey
WMMDTFLRSMNFAH-UHFFFAOYSA-N
Compound name
8,9-dimethyl-3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1419 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.149176 169.1
[M+Na]+ 313.131118 178.0
[M-H]- 289.134624 176.1
[M+NH4]+ 308.175723 183.5
[M+K]+ 329.105058 175.8
[M+H-H2O]+ 273.139160 161.6
[M+HCOO]- 335.140101 185.6
[M+CH3COO]- 349.155751 180.1
[M+Na-2H]- 311.116566 173.1
[M]+ 290.14135142 166.7
[M]- 290.14244858 166.7
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.