CID 22709788

222987-24-8

Structural Information

Molecular Formula
C16H21NO4
SMILES
CC(C)(C)OC(=O)N1CCC(C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-8-13(10-17)11-4-6-12(7-5-11)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)
InChIKey
QVNMWXVQUZCEFO-UHFFFAOYSA-N
Compound name
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

291.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15434 168.3
[M+Na]+ 314.13628 173.6
[M-H]- 290.13978 172.2
[M+NH4]+ 309.18088 183.5
[M+K]+ 330.11022 171.6
[M+H-H2O]+ 274.14432 161.6
[M+HCOO]- 336.14526 184.8
[M+CH3COO]- 350.16091 197.7
[M+Na-2H]- 312.12173 167.9
[M]+ 291.14651 167.9
[M]- 291.14761 167.9
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

patents stripe