CID 3079088

Brn 4534895

Structural Information

Molecular Formula
C19H18N2O2
SMILES
CC1=CC2=C(C=C1)OCCC3=C2NN=C3C4=CC=C(C=C4)OC
InChI
InChI=1S/C19H18N2O2/c1-12-3-8-17-16(11-12)19-15(9-10-23-17)18(20-21-19)13-4-6-14(22-2)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKey
WXVCAFNHQRTHIZ-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[5,4-c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.13684 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14412 172.2
[M+Na]+ 329.12606 180.8
[M-H]- 305.12956 179.2
[M+NH4]+ 324.17066 185.8
[M+K]+ 345.10000 179.4
[M+H-H2O]+ 289.13410 164.5
[M+HCOO]- 351.13504 188.8
[M+CH3COO]- 365.15069 183.0
[M+Na-2H]- 327.11151 176.3
[M]+ 306.13629 171.0
[M]- 306.13739 171.0
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.