CID 3051624

67572-31-0

Structural Information

Molecular Formula
C21H29ClN2O3
SMILES
CCC(=O)N1C2CCC1CN(C2)CCC(C)(C)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H29ClN2O3/c1-4-19(25)24-17-9-10-18(24)14-23(13-17)12-11-21(2,3)27-20(26)15-5-7-16(22)8-6-15/h5-8,17-18H,4,9-14H2,1-3H3
InChIKey
CAJDBNADTWNIIT-UHFFFAOYSA-N
Compound name
[2-methyl-4-(8-propanoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)butan-2-yl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.18668 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.19396 198.0
[M+Na]+ 415.17590 202.6
[M-H]- 391.17940 200.0
[M+NH4]+ 410.22050 210.8
[M+K]+ 431.14984 197.6
[M+H-H2O]+ 375.18394 190.2
[M+HCOO]- 437.18488 204.5
[M+CH3COO]- 451.20053 220.6
[M+Na-2H]- 413.16135 195.9
[M]+ 392.18613 200.5
[M]- 392.18723 200.5
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

No patent data available for this compound.