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[5,4-c]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]+ 291.14918 169.1
[M+Na]+ 313.13112 178.0
[M-H]- 289.13462 176.1
[M+NH4]+ 308.17572 183.5
[M+K]+ 329.10506 175.8
[M+H-H2O]+ 273.13916 161.6
[M+HCOO]- 335.14010 185.6
[M+CH3COO]- 349.15575 180.1
[M+Na-2H]- 311.11657 173.1
[M]+ 290.14135 166.7
[M]- 290.14245 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.