CID 130429734

Ralmitaront

Structural Information

Molecular Formula
C17H22N4O2
SMILES
CCC1=C(C(=NN1)C(=O)NC2=CC=C(C=C2)[C@H]3CNCCO3)C
InChI
InChI=1S/C17H22N4O2/c1-3-14-11(2)16(21-20-14)17(22)19-13-6-4-12(5-7-13)15-10-18-8-9-23-15/h4-7,15,18H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1
InChIKey
XHHXGKRFUPEPFM-OAHLLOKOSA-N
Compound name
5-ethyl-4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

61
Patents

314.1743 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.18158 176.7
[M+Na]+ 337.16352 181.1
[M-H]- 313.16702 180.0
[M+NH4]+ 332.20812 185.4
[M+K]+ 353.13746 176.3
[M+H-H2O]+ 297.17156 166.5
[M+HCOO]- 359.17250 190.5
[M+CH3COO]- 373.18815 184.8
[M+Na-2H]- 335.14897 176.7
[M]+ 314.17375 171.2
[M]- 314.17485 171.2
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