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[4,5-d]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]+ 307.144116 172.2
[M+Na]+ 329.126058 180.8
[M-H]- 305.129564 179.2
[M+NH4]+ 324.170663 185.8
[M+K]+ 345.099998 179.4
[M+H-H2O]+ 289.134100 164.5
[M+HCOO]- 351.135041 188.8
[M+CH3COO]- 365.150691 183.0
[M+Na-2H]- 327.111506 176.3
[M]+ 306.13629142 171.0
[M]- 306.13738858 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.