CID 120997

Brn 0018821

Structural Information

Molecular Formula
C14H16N2O
SMILES
CN1C2=C(CCCC2)C(=O)N1C3=CC=CC=C3
InChI
InChI=1S/C14H16N2O/c1-15-13-10-6-5-9-12(13)14(17)16(15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKey
DRMOBFBTSAFUGB-UHFFFAOYSA-N
Compound name
1-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

228.12627 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.133546 151.1
[M+Na]+ 251.115488 160.1
[M-H]- 227.118994 156.2
[M+NH4]+ 246.160093 169.5
[M+K]+ 267.089428 155.6
[M+H-H2O]+ 211.123530 142.8
[M+HCOO]- 273.124471 171.0
[M+CH3COO]- 287.140121 163.6
[M+Na-2H]- 249.100936 155.1
[M]+ 228.12572142 149.8
[M]- 228.12681858 149.8
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

patents stripe