CID 3079086

Brn 4510902

Structural Information

Molecular Formula
C19H18N2O
SMILES
CC1=CC=C(C=C1)C2=NNC3=C2CCOC4=C3C=C(C=C4)C
InChI
InChI=1S/C19H18N2O/c1-12-3-6-14(7-4-12)18-15-9-10-22-17-8-5-13(2)11-16(17)19(15)21-20-18/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKey
ZAJJDIQCYUMUDG-UHFFFAOYSA-N
Compound name
9-methyl-3-(4-methylphenyl)-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 171.5
[M+Na]+ 313.13112 185.3
[M+NH4]+ 308.17572 179.8
[M+K]+ 329.10506 180.0
[M-H]- 289.13462 176.7
[M+Na-2H]- 311.11657 177.6
[M]+ 290.14135 175.2
[M]- 290.14245 175.2
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.