CID 210672

Poli 39

Structural Information

Molecular Formula
C15H16N2O2
SMILES
C1CCC2=C(C1)C(=NN2C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C15H16N2O2/c18-15(19)10-13-12-8-4-5-9-14(12)17(16-13)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,19)
InChIKey
RWNBBTAAUXWIMN-UHFFFAOYSA-N
Compound name
2-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.1212 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.128476 158.6
[M+Na]+ 279.110418 165.3
[M-H]- 255.113924 161.9
[M+NH4]+ 274.155023 174.5
[M+K]+ 295.084358 160.8
[M+H-H2O]+ 239.118460 150.2
[M+HCOO]- 301.119401 175.8
[M+CH3COO]- 315.135051 169.4
[M+Na-2H]- 277.095866 161.4
[M]+ 256.12065142 156.2
[M]- 256.12174858 156.2
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.