CID 125528756

1807940-39-1

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)[C@H]3[C@@H](CCO3)C(=O)O
InChI
InChI=1S/C16H18N2O3/c1-10-14(15-13(16(19)20)8-9-21-15)11(2)18(17-10)12-6-4-3-5-7-12/h3-7,13,15H,8-9H2,1-2H3,(H,19,20)/t13-,15-/m1/s1
InChIKey
KKSDIAFMUQPDPN-UKRRQHHQSA-N
Compound name
(2R,3R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.13174 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.139016 165.6
[M+Na]+ 309.120958 173.4
[M-H]- 285.124464 172.9
[M+NH4]+ 304.165563 180.1
[M+K]+ 325.094898 170.8
[M+H-H2O]+ 269.129000 157.9
[M+HCOO]- 331.129941 184.1
[M+CH3COO]- 345.145591 198.5
[M+Na-2H]- 307.106406 163.8
[M]+ 286.13119142 166.0
[M]- 286.13228858 166.0
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.