CID 509036

2,1,3-benzoxadiazole-5-carboxamide, n-[2-[[(3r)-1-[(4-methylphenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-

Structural Information

Molecular Formula
C21H23N5O3
SMILES
CC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=CC4=NON=C4C=C3
InChI
InChI=1S/C21H23N5O3/c1-14-2-4-15(5-3-14)12-26-9-8-17(13-26)23-20(27)11-22-21(28)16-6-7-18-19(10-16)25-29-24-18/h2-7,10,17H,8-9,11-13H2,1H3,(H,22,28)(H,23,27)/t17-/m1/s1
InChIKey
IFVQQKCIJWUXRD-QGZVFWFLSA-N
Compound name
N-[2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2,1,3-benzoxadiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.18008 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18736 191.5
[M+Na]+ 416.16930 196.8
[M-H]- 392.17280 199.5
[M+NH4]+ 411.21390 200.7
[M+K]+ 432.14324 193.2
[M+H-H2O]+ 376.17734 181.1
[M+HCOO]- 438.17828 210.8
[M+CH3COO]- 452.19393 200.4
[M+Na-2H]- 414.15475 192.2
[M]+ 393.17953 192.9
[M]- 393.18063 192.9
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.