CID 137966090

2230798-57-7

Structural Information

Molecular Formula
C16H21NO4
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)[C@@H]2C[C@H]2C(=O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-10-4-6-11(7-5-10)12-8-13(12)14(18)19/h4-7,12-13H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-,13+/m0/s1
InChIKey
FHLIUZIIQIDVTI-QWHCGFSZSA-N
Compound name
(1R,2R)-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.14706 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15434 163.7
[M+Na]+ 314.13628 170.9
[M-H]- 290.13978 169.9
[M+NH4]+ 309.18088 173.9
[M+K]+ 330.11022 167.5
[M+H-H2O]+ 274.14432 157.4
[M+HCOO]- 336.14526 183.7
[M+CH3COO]- 350.16091 204.7
[M+Na-2H]- 312.12173 166.2
[M]+ 291.14651 168.1
[M]- 291.14761 168.1
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.