CID 165713622

1203686-22-9

Structural Information

Molecular Formula
C16H21NO4
SMILES
CC(C)(C)OC(=O)N1CC(C1)CC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(10-17)7-11-5-4-6-13(8-11)14(18)19/h4-6,8,12H,7,9-10H2,1-3H3,(H,18,19)
InChIKey
NMUDTOIGWGOZEK-UHFFFAOYSA-N
Compound name
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.14706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.154336 169.1
[M+Na]+ 314.136278 173.2
[M-H]- 290.139784 172.6
[M+NH4]+ 309.180883 176.1
[M+K]+ 330.110218 174.5
[M+H-H2O]+ 274.144320 156.5
[M+HCOO]- 336.145261 184.3
[M+CH3COO]- 350.160911 202.4
[M+Na-2H]- 312.121726 169.7
[M]+ 291.14651142 178.8
[M]- 291.14760858 178.8
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.