CID 13076417

84163-07-5

Structural Information

Molecular Formula
C21H22N2O4
SMILES
COC1=CC2=C(C=C1)C(=NO2)C3CCN(CC3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C21H22N2O4/c1-25-17-7-8-18-19(13-17)27-22-20(18)16-9-11-23(12-10-16)21(24)26-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3
InChIKey
NHMMJHHJXWPHHV-UHFFFAOYSA-N
Compound name
benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

366.15796 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 186.3
[M+Na]+ 389.14718 192.7
[M-H]- 365.15068 194.6
[M+NH4]+ 384.19178 196.7
[M+K]+ 405.12112 189.5
[M+H-H2O]+ 349.15522 175.6
[M+HCOO]- 411.15616 203.4
[M+CH3COO]- 425.17181 196.0
[M+Na-2H]- 387.13263 188.2
[M]+ 366.15741 188.5
[M]- 366.15851 188.5
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

patents stripe