CID 2855240

7-methoxy-3-phenyl-2-propionyl-3,3a,4,5-tetrahydro-2h-benzo[g]indazole

Structural Information

Molecular Formula
C21H22N2O2
SMILES
CCC(=O)N1C(C2CCC3=C(C2=N1)C=CC(=C3)OC)C4=CC=CC=C4
InChI
InChI=1S/C21H22N2O2/c1-3-19(24)23-21(14-7-5-4-6-8-14)18-11-9-15-13-16(25-2)10-12-17(15)20(18)22-23/h4-8,10,12-13,18,21H,3,9,11H2,1-2H3
InChIKey
SVDRBGCCJFYNLG-UHFFFAOYSA-N
Compound name
1-(7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.16812 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17540 182.1
[M+Na]+ 357.15734 189.5
[M-H]- 333.16084 187.5
[M+NH4]+ 352.20194 196.7
[M+K]+ 373.13128 183.8
[M+H-H2O]+ 317.16538 172.3
[M+HCOO]- 379.16632 198.1
[M+CH3COO]- 393.18197 191.9
[M+Na-2H]- 355.14279 183.2
[M]+ 334.16757 182.7
[M]- 334.16867 182.7
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.