CID 56924045

1203686-70-7

Structural Information

Molecular Formula
C16H21NO4
SMILES
CC(C)(C)OC(=O)N1CC(C1)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(10-17)8-11-4-6-13(7-5-11)14(18)19/h4-7,12H,8-10H2,1-3H3,(H,18,19)
InChIKey
PIJHRQRCUAAJJT-UHFFFAOYSA-N
Compound name
4-[[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]+ 292.15434 169.1
[M+Na]+ 314.13628 173.2
[M-H]- 290.13978 172.6
[M+NH4]+ 309.18088 176.1
[M+K]+ 330.11022 174.5
[M+H-H2O]+ 274.14432 156.5
[M+HCOO]- 336.14526 184.3
[M+CH3COO]- 350.16091 202.4
[M+Na-2H]- 312.12173 169.7
[M]+ 291.14651 178.8
[M]- 291.14761 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.