CID 394790

Nsc698575

Structural Information

Molecular Formula
C13H12BrN3O
SMILES
CC1=C2C(=NNC2=O)CCN1C3=CC=C(C=C3)Br
InChI
InChI=1S/C13H12BrN3O/c1-8-12-11(15-16-13(12)18)6-7-17(8)10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,16,18)
InChIKey
CTRXHSDVFVFXGZ-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-4-methyl-6,7-dihydro-2H-pyrazolo[4,3-c]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.01636 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.02364 162.2
[M+Na]+ 328.00558 174.8
[M-H]- 304.00908 167.7
[M+NH4]+ 323.05018 179.5
[M+K]+ 343.97952 161.9
[M+H-H2O]+ 288.01362 160.8
[M+HCOO]- 350.01456 177.6
[M+CH3COO]- 364.03021 175.2
[M+Na-2H]- 325.99103 166.6
[M]+ 305.01581 178.6
[M]- 305.01691 178.6
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

No patent data available for this compound.