CID 3671

Ibudilast

Structural Information

Molecular Formula
C14H18N2O
SMILES
CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C
InChI
InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
InChIKey
ZJVFLBOZORBYFE-UHFFFAOYSA-N
Compound name
2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

219
References

11191
Patents

230.1419 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.14918 153.4
[M+Na]+ 253.13112 162.4
[M-H]- 229.13462 155.9
[M+NH4]+ 248.17572 172.0
[M+K]+ 269.10506 159.5
[M+H-H2O]+ 213.13916 146.2
[M+HCOO]- 275.14010 173.2
[M+CH3COO]- 289.15575 194.9
[M+Na-2H]- 251.11657 155.6
[M]+ 230.14135 156.8
[M]- 230.14245 156.8
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