CID 104337

52837-55-5

Structural Information

Molecular Formula
C16H13N3
SMILES
C1CC2=C(C3=CC=CC=C31)NN=C2C4=CC=NC=C4
InChI
InChI=1S/C16H13N3/c1-2-4-13-11(3-1)5-6-14-15(18-19-16(13)14)12-7-9-17-10-8-12/h1-4,7-10H,5-6H2,(H,18,19)
InChIKey
NNOXRNQSZZKVKE-UHFFFAOYSA-N
Compound name
3-pyridin-4-yl-4,5-dihydro-1H-benzo[g]indazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

69
Patents

247.11095 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.118226 155.7
[M+Na]+ 270.100168 164.7
[M-H]- 246.103674 158.9
[M+NH4]+ 265.144773 171.7
[M+K]+ 286.074108 157.6
[M+H-H2O]+ 230.108210 146.0
[M+HCOO]- 292.109151 172.8
[M+CH3COO]- 306.124801 166.8
[M+Na-2H]- 268.085616 162.7
[M]+ 247.11040142 152.8
[M]- 247.11149858 152.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe