CID 342832

Brn 4578521

Structural Information

Molecular Formula
C25H21ClN2O
SMILES
CC1=CC2=C(C=C1C)OCCC3=C(N(N=C32)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H21ClN2O/c1-16-14-22-23(15-17(16)2)29-13-12-21-24(22)27-28(20-6-4-3-5-7-20)25(21)18-8-10-19(26)11-9-18/h3-11,14-15H,12-13H2,1-2H3
InChIKey
LBISNZREDGWMHC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.13425 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14153 201.2
[M+Na]+ 423.12347 212.3
[M-H]- 399.12697 211.9
[M+NH4]+ 418.16807 212.7
[M+K]+ 439.09741 208.3
[M+H-H2O]+ 383.13151 191.5
[M+HCOO]- 445.13245 213.6
[M+CH3COO]- 459.14810 211.0
[M+Na-2H]- 421.10892 202.0
[M]+ 400.13370 202.5
[M]- 400.13480 202.5
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.